Molecule Details

Molecular Properties
SMILES:
CCOC(=O)CC(=O)c1nc(O)oc1CCl
MW: 247.02
Fraction sp3: 0.44
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 89.63
cLogP: 1.25
Covalent Warhead:
Covalent Fragment:

beta-keto/anhydride

Carboxylic acid esters

Filter6_benzyl_halide

aliphatic ester, not lactones

Ketone

Ester

Alkyl Halide

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

MAR-TRE-8a25d817-5
0.729

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

MAR-TRE-8a25d817-39
0.636

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

MAR-TRE-8a25d817-57
0.564

View
COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.547

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

MAR-TRE-8a25d817-44
0.545

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

MAR-TRE-8a25d817-45
0.534

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

MAR-TRE-8a25d817-88
0.527

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

MAR-TRE-8a25d817-14
0.508

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

MAR-TRE-8a25d817-19
0.483

View
CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.475

View
CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.448

View
CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.426

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

MAR-TRE-8a25d817-4
0.424

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

MAR-TRE-8a25d817-37
0.424

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

MAR-TRE-8a25d817-97
0.417

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

MAR-TRE-8a25d817-70
0.415

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

MAR-TRE-8a25d817-95
0.407

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

MAR-TRE-8a25d817-21
0.404

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

MAR-TRE-8a25d817-74
0.400

View
CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.400

View
COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.397

View
CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.394

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

MAR-TRE-8a25d817-27
0.393

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

MAR-TRE-8a25d817-64
0.390

View
CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.381

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

MAR-TRE-8a25d817-34
0.381

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

MAR-TRE-8a25d817-9
0.377

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

MAR-TRE-8a25d817-62
0.375

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

MAR-TRE-8a25d817-18
0.371

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

MAR-TRE-8a25d817-48
0.364

View
COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.361

View
CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.356

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

MAR-TRE-8a25d817-96
0.349

View
NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.345

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

MAR-TRE-8a25d817-42
0.344

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

MAR-TRE-8a25d817-3
0.343

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

MAR-TRE-8a25d817-7
0.343

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

MAR-TRE-8a25d817-92
0.338

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

MAR-TRE-8a25d817-16
0.338

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

MAR-TRE-8a25d817-58
0.338

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

MAR-TRE-8a25d817-30
0.338

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

MAR-TRE-8a25d817-8
0.338

View
CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.333

View
COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.333

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

MAR-TRE-8a25d817-72
0.328

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

MAR-TRE-8a25d817-17
0.324

View
CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.323

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

MAR-TRE-8a25d817-81
0.322

View
CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.319

View
CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.318

View
CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.317

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

MAR-TRE-8a25d817-60
0.317

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

MAR-TRE-8a25d817-13
0.315

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

MAR-TRE-8a25d817-65
0.311

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

MAR-TRE-8a25d817-84
0.311

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

MAR-TRE-8a25d817-98
0.310

View
CCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-47
0.309

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

MAR-TRE-8a25d817-87
0.308

View
NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.306

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

MAR-TRE-8a25d817-54
0.303

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

MAR-TRE-8a25d817-41
0.302

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

MAR-TRE-8a25d817-76
0.302

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

MAR-TRE-8a25d817-79
0.302

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

MAR-TRE-8a25d817-83
0.301

View
CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.300

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

MAR-TRE-8a25d817-71
0.299

View
CCOC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-52
0.297

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

MAR-TRE-8a25d817-2
0.292

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

MAR-TRE-8a25d817-10
0.292

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

MAR-TRE-8a25d817-77
0.292

View
CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.292

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

MAR-TRE-8a25d817-46
0.290

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

MAR-TRE-8a25d817-53
0.290

View
COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.288

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

MAR-TRE-8a25d817-75
0.288

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

MAR-TRE-8a25d817-20
0.286

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

MAR-TRE-8a25d817-61
0.286

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

MAR-TRE-8a25d817-63
0.281

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

MAR-TRE-8a25d817-38
0.277

View
COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.273

View
CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.269

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

MAR-TRE-8a25d817-49
0.266

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

MAR-TRE-8a25d817-22
0.265

View
Cc1noc(C)c1Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-56
0.265

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

MAR-TRE-8a25d817-73
0.265

View
COC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-64
0.265

View
OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.262

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

MAR-TRE-8a25d817-82
0.258

View
CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-89
0.257

View
CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.256

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

MAR-TRE-8a25d817-55
0.256

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

MAR-TRE-8a25d817-89
0.254

View
CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.253

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

MAR-TRE-8a25d817-52
0.253

View
OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.250

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

MAR-TRE-8a25d817-26
0.250

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

MAR-TRE-8a25d817-33
0.250

View
Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.250

View
NCC(Cl)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-66
0.246

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

MAR-TRE-8a25d817-24
0.244

View

Discussion: