Molecule Details

MAR-UCB-195bc32d-43 View Submission
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
Molecular Properties
SMILES:
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
MW: 274.08
Fraction sp3: 0.13
HBA: 5
HBD: 4
Rotatable Bonds: 4
TPSA: 97.99
cLogP: 2.32
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3672992389
MolPort: MolPort-002-497-754

Filter57_polyphenol1

Ketone

O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.512

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.283

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.283

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O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1

MAR-TRE-e86a56b5-65
0.283

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.276

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.276

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.270

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.269

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.266

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.262

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N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O

MAR-TRE-e86a56b5-99
0.262

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-56
0.262

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.261

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COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.261

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C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.254

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O

MAR-TRE-e86a56b5-6
0.254

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.254

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.254

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.250

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O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-8
0.250

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.250

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OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O

MAR-TRE-fffca54f-47
0.250

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.250

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Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-40
0.246

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COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.246

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CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.242

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.242

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CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-81
0.242

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O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-76
0.239

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.239

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.239

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O=C(CCCc1nc(O)oc1CCl)c1ccc(O)cc1

MAR-TRE-8a25d817-33
0.236

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O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

ZHA-UNK-d0478d18-1
0.235

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O=C(O)CCc1ccc(-c2nc(O)oc2CCl)cc1

MAR-TRE-8a25d817-26
0.235

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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccco1

MAR-TRE-e86a56b5-67
0.235

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.234

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.233

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.232

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C[C@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

MAR-TRE-e86a56b5-42
0.231

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COc1cc2c(cc1OC)[C@@](Cc1ccc(O)cc1)(C(=O)O)NCC2

MAR-TRE-e86a56b5-2
0.228

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.225

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O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.225

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.225

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Cn1ccn(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-25
0.225

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COc1cc2c(cc1O)CCN[C@]2(Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-30
0.225

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O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.224

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O=C(CCCNC(=O)c1conc1CCl)c1ccc(O)cc1

MAR-TRE-a78003aa-70
0.224

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N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2ccccc2c1

MAR-TRE-e86a56b5-77
0.224

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C[N+]1=C2C=C(NCCc3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1

MAR-UNI-c84db004-3
0.224

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)C[C@@H]1Cc1ccc(O)cc1

SEA-TRI-8252c13b-1
0.222

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.222

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

MAR-TRE-fffca54f-56
0.221

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O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.220

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Cn1ccn(C(C)(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-41
0.219

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.219

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O=C(NCCc1nc(O)sc1CCl)c1cc(O)ccc1O

MAR-TRE-aca67d11-99
0.218

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-17
0.217

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.217

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O=C(Cc1ccc(O)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-6
0.216

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O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.216

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Nc1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-71
0.213

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N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-88
0.210

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CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.208

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.208

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1

VOL-CHA-d666e5ae-4
0.208

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)c1nccs1

VOL-CHA-d666e5ae-3
0.208

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O=C(CCl)N1C2CC([C@@H]1Cc1ccc(O)cc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-10799360-33
0.207

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CS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1

MAK-UNK-c44f4be0-14
0.207

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

KTA-UNK-ec872bc6-6
0.206

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

MAR-TRE-fffca54f-64
0.206

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.205

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C=C(CC)COC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C

VOL-CHA-d666e5ae-1
0.205

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NCCc1ccc(O)c(O)c1

KEI-TRE-bda2794f-1
0.204

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CC(=O)c1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-40
0.203

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

PAF-PIO-d312ccf6-3
0.203

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

VIR-GIT-7b3d3065-1
0.203

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O=C(c1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-12
0.203

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.203

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.203

View
O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1

MAR-TRE-3e4e6814-31
0.202

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.200

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OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)c1cc(O)ccc1O

LAU-OPA-3eee07c1-1
0.200

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.200

View
C[C@@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-97
0.200

View
NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F

CHA-KIN-7308df58-2
0.198

View
CC(=O)NC(Cc1ccc(O)cc1)(C(=O)NCC#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-6
0.198

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.198

View
COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-52
0.197

View
CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.197

View
O=C(O)C(Nc1cncnc1)c1ccc(O)cc1

MAR-TRE-85681e92-39
0.197

View
COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.197

View
C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.197

View
COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O

MAR-TRE-e86a56b5-85
0.197

View
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

SAL-UNI-60119594-10
0.195

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.195

View
CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.195

View
COC(=O)C(C)(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-55
0.195

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NOCC(F)(F)C(F)F

VOL-CHA-d666e5ae-2
0.195

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.194

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O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.194

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Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000