Molecular Properties | |
SMILES: | COC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)o1 |
MW: | 405.13 |
Fraction sp3: | 0.18 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 96.33 |
cLogP: | 2.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3139967659 |
MolPort: | MolPort-003-108-231 |
Filter82_pyridinium
Ester
MAR-TRE-3e4e6814-30
0.750
MAR-TRE-3e4e6814-44
0.596
MAR-TRE-74c6519b-65
0.560
MAR-TRE-3e4e6814-98
0.541
MAR-TRE-b77b7921-65
0.510
MAR-TRE-04c86cea-15
0.448
MAR-TRE-b77b7921-21
0.443
MAR-TRE-04c86cea-18
0.442
MAR-TRE-b77b7921-31
0.434
MAR-TRE-b77b7921-24
0.430
MAR-TRE-4b834d9a-98
0.426
MAR-TRE-4b834d9a-34
0.423
MAR-TRE-04c86cea-50
0.415
MAR-TRE-f6f5f473-7
0.412
MAR-TRE-d0525fbf-24
0.411
MAR-TRE-3e4e6814-99
0.409
MAR-TRE-b77b7921-25
0.398
MAR-TRE-04c86cea-30
0.393
MAR-TRE-b77b7921-82
0.389
MAR-TRE-4b834d9a-72
0.387
MAR-TRE-b77b7921-60
0.384
MAR-TRE-04c86cea-61
0.381
MAR-TRE-f6f5f473-21
0.380
MAR-TRE-4b834d9a-50
0.374
MAR-TRE-b77b7921-46
0.370
MAR-TRE-b77b7921-57
0.369
MAR-TRE-04c86cea-26
0.369
MAR-TRE-d0525fbf-16
0.369
MAR-TRE-04c86cea-2
0.367
MAR-TRE-d0525fbf-59
0.366
MAR-TRE-4b834d9a-28
0.366
MAR-TRE-f6f5f473-48
0.364
MAR-TRE-4b834d9a-41
0.364
MAR-TRE-04c86cea-23
0.364
MAR-TRE-f6f5f473-18
0.363
MAR-TRE-b77b7921-1
0.361
MAR-TRE-74c6519b-74
0.361
MAR-TRE-4b834d9a-52
0.361
MAR-TRE-3e4e6814-42
0.359
MAR-TRE-d0525fbf-46
0.359
MAR-TRE-4b834d9a-81
0.358
MAR-TRE-04c86cea-67
0.357
MAR-TRE-d0525fbf-25
0.357
MAR-TRE-b77b7921-49
0.356
MAR-TRE-f6f5f473-86
0.356
MAR-TRE-d0525fbf-67
0.356
MAR-TRE-d0525fbf-18
0.356
MAR-TRE-04c86cea-92
0.355
MAR-TRE-d0525fbf-31
0.354
MAR-TRE-4b834d9a-19
0.353
MAR-TRE-b77b7921-32
0.352
MAR-TRE-b77b7921-41
0.352
MAR-TRE-b77b7921-42
0.351
MAR-TRE-d0525fbf-73
0.350
MAR-TRE-74c6519b-94
0.350
MAR-TRE-7f7bb9f0-10
0.350
MAR-TRE-b77b7921-58
0.346
MAR-TRE-b77b7921-76
0.343
MAR-TRE-f6f5f473-49
0.343
MAR-TRE-f6f5f473-11
0.343
MAR-TRE-f6f5f473-19
0.343
MAR-TRE-b77b7921-51
0.340
MAR-TRE-74c6519b-32
0.339
MAR-TRE-b77b7921-36
0.336
MAR-TRE-3e4e6814-48
0.336
MAR-TRE-b77b7921-13
0.336
MAR-TRE-04c86cea-98
0.336
MAR-TRE-74c6519b-40
0.336
MAR-TRE-04c86cea-37
0.336
MAR-TRE-74c6519b-62
0.333
MAR-TRE-d0525fbf-15
0.333
MAR-TRE-b77b7921-45
0.333
KOV-VNK-5e1a909f-13
0.331
MAR-TRE-74c6519b-87
0.331
MAR-TRE-b77b7921-56
0.330
MAR-TRE-d0525fbf-40
0.330
MAR-TRE-04c86cea-8
0.330
MAR-TRE-3e4e6814-32
0.330
MAR-TRE-74c6519b-83
0.330
MAR-TRE-b77b7921-33
0.330
MAR-TRE-9c797165-19
0.330
MAR-TRE-d0525fbf-34
0.330
MAR-TRE-74c6519b-80
0.328
MAR-TRE-f6f5f473-60
0.328
MAR-TRE-04c86cea-42
0.328
MAR-TRE-04c86cea-59
0.327
MAR-TRE-74c6519b-31
0.327
MAR-TRE-04c86cea-22
0.327
MAR-TRE-7f7bb9f0-52
0.327
MAR-TRE-b77b7921-62
0.327
MAR-TRE-d0525fbf-86
0.327
MAR-TRE-d0525fbf-20
0.325
MAR-TRE-b77b7921-12
0.325
MAR-TRE-b77b7921-64
0.325
MAR-TRE-d0525fbf-27
0.325
MAR-TRE-04c86cea-3
0.325
MAR-TRE-d0525fbf-60
0.325
MAR-TRE-7f7bb9f0-77
0.324
MAR-TRE-3e4e6814-77
0.324
MAR-TRE-4b834d9a-80
0.324