Molecule Details

MAR-TRE-8a25d817-2 View Submission
O=C(O)C(Br)C(C(=O)O)c1nc(O)oc1CCl
Molecular Properties
SMILES:
O=C(O)C(Br)C(C(=O)O)c1nc(O)oc1CCl
MW: 326.91
Fraction sp3: 0.38
HBA: 5
HBD: 3
Rotatable Bonds: 5
TPSA: 120.86
cLogP: 1.14
Covalent Warhead: ✗
Covalent Fragment: ✗

secondary_halide_sulfate

Filter6_benzyl_halide

Filter9_metal

Filter75_alkyl_Br_I

too many COOH groups (>1)

Beta halo carbonyl

Alkyl Halide

CC(C)C(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-76
0.660

View
CC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-65
0.520

View
O=C(O)C(F)c1nc(O)oc1CCl

MAR-TRE-8a25d817-53
0.520

View
O=C(O)CC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-38
0.491

View
CCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-87
0.473

View
CC(Br)C(=O)C(=O)C(C)c1nc(O)oc1CCl

MAR-TRE-8a25d817-54
0.464

View
CCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-58
0.456

View
COC(=O)C(C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-64
0.444

View
CCCCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-61
0.433

View
CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-37
0.429

View
O=C(O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-20
0.426

View
COC(=O)C(C(C)=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-96
0.421

View
O=C(O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-10
0.379

View
NC(Cc1nc(O)oc1CCl)C(=O)O

MAR-TRE-8a25d817-41
0.368

View
CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.355

View
O=C(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-72
0.352

View
O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.345

View
COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.345

View
O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.333

View
O=C(O)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-84
0.333

View
COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.328

View
COC(=O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-3
0.323

View
COC(=O)CC(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-7
0.323

View
C=C(Cc1nc(O)oc1CCl)C(=O)O

MAR-TRE-8a25d817-79
0.322

View
NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.321

View
COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.317

View
COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.317

View
COC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-5
0.317

View
O=C(CBr)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-60
0.317

View
Oc1nc(CC(O)C(O)CBr)c(CCl)o1

MAR-TRE-8a25d817-82
0.317

View
O=C(O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-77
0.311

View
CCOC(=O)C(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-88
0.311

View
N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.311

View
CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.310

View
C=C(CO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-95
0.309

View
C=CCOC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-97
0.306

View
CC(=O)OCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-44
0.306

View
NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.305

View
O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.304

View
O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.303

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

MAR-TRE-8a25d817-26
0.303

View
CCOC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-39
0.303

View
O=S(=O)(O)CC(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-22
0.302

View
COC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-57
0.302

View
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.300

View
CC(C)(C)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-42
0.300

View
COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-74
0.299

View
CC1(C(=O)O)CC1(Cl)c1nc(O)oc1CCl

MAR-TRE-8a25d817-71
0.297

View
CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.295

View
COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.295

View
CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.292

View
Oc1nc(CCC2OCCO2)c(CCl)o1

MAR-TRE-8a25d817-80
0.290

View
CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.290

View
CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.290

View
Oc1nc(CCC(O)CBr)c(CCl)o1

MAR-TRE-8a25d817-89
0.290

View
O=C(O)C(Br)C(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-71
0.290

View
C=C(CCO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-21
0.288

View
COC(=O)CCCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-45
0.288

View
COC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-27
0.286

View
O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.286

View
COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.286

View
O=S(=O)(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-49
0.283

View
COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC

MAR-TRE-8a25d817-9
0.282

View
O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.278

View
COc1cccc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-18
0.278

View
CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.277

View
CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.277

View
C=CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-16
0.277

View
C=C(Cc1nc(O)oc1CCl)C(=O)OC

MAR-TRE-8a25d817-92
0.277

View
CCOC(=O)C(C)(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-34
0.277

View
CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.277

View
COC(=O)CCCCCCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-14
0.275

View
C=C(CC(C)(C)C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-70
0.275

View
COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.273

View
O=C(Cc1nc(O)oc1CCl)c1ccc(O)c(O)c1

MAR-TRE-8a25d817-98
0.271

View
O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl

MAR-TRE-8a25d817-17
0.270

View
COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.270

View
CCOC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-19
0.269

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

MAR-TRE-8a25d817-33
0.264

View
Cc1noc(C)c1Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-56
0.262

View
CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.262

View
O=C1OCC(c2nc(O)oc2CCl)O1

MAR-TRE-8a25d817-73
0.262

View
Oc1nc(CCC2OCCCO2)c(CCl)o1

MAR-TRE-8a25d817-50
0.262

View
NCC(Cl)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-66
0.262

View
CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.261

View
CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.261

View
Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.260

View
COC(C)(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-63
0.258

View
OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.258

View
CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.257

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

MAR-TRE-8a25d817-24
0.257

View
O=C(NCC(Br)C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-16
0.254

View
O=C(CCCc1nc(O)oc1CCl)c1cccs1

MAR-TRE-8a25d817-55
0.253

View
CCOC(=O)CNC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-4
0.250

View
CC1(C)COC(C)(CCc2nc(O)oc2CCl)OC1

MAR-TRE-8a25d817-25
0.246

View
Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.246

View
OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.246

View
Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.239

View
O=C(O)CC(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-37
0.234

View
Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.230

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 01 Aug 2020 15:28:04 +0000