Molecular Properties | |
SMILES: | COc1ccc2c(c1)CCCC2(NC(=O)c1cncnc1)C(=O)O |
MW: | 327.12 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 101.41 |
cLogP: | 1.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-9d18ae8c-27
0.513
MAR-TRE-92684b97-73
0.463
MAR-TRE-9d18ae8c-42
0.425
MAR-TRE-92684b97-31
0.422
MAR-TRE-66ac689e-97
0.388
MAR-TRE-66ac689e-93
0.386
MAR-TRE-4f781e27-35
0.384
MAR-TRE-66ac689e-98
0.381
MAR-TRE-9d18ae8c-90
0.379
MAR-TRE-92684b97-77
0.378
MAR-TRE-4f781e27-21
0.375
MAR-TRE-92684b97-14
0.372
MAR-TRE-9d18ae8c-13
0.371
MAR-TRE-a9136c7b-5
0.370
MAR-TRE-92684b97-29
0.368
MAR-TRE-9d18ae8c-68
0.368
MAR-TRE-799db12b-87
0.364
MAR-TRE-8190bb11-38
0.364
MAR-TRE-9d18ae8c-95
0.362
MAR-TRE-9d18ae8c-33
0.357
MAR-TRE-66ac689e-57
0.354
MAR-TRE-66ac689e-5
0.352
MAR-TRE-4f781e27-56
0.352
MAR-TRE-9d18ae8c-96
0.351
MAR-TRE-a9136c7b-98
0.349
MAR-TRE-8190bb11-77
0.349
MAR-TRE-a9136c7b-27
0.348
MAR-TRE-9d18ae8c-72
0.346
MAR-TRE-4f781e27-33
0.345
MAR-TRE-66ac689e-18
0.345
MAR-TRE-799db12b-50
0.345
MAR-TRE-9d18ae8c-19
0.344
MAR-TRE-9d18ae8c-39
0.342
MAR-TRE-799db12b-47
0.341
MAR-TRE-be9ff7d2-64
0.341
MAR-TRE-799db12b-54
0.341
MAR-TRE-8190bb11-20
0.341
MAR-TRE-a9136c7b-69
0.341
MAR-TRE-4f781e27-20
0.341
MAR-TRE-a9136c7b-78
0.341
MAR-TRE-799db12b-90
0.341
MAR-TRE-92684b97-12
0.340
MAR-TRE-be9ff7d2-49
0.337
MAR-TRE-66ac689e-23
0.337
MAR-TRE-799db12b-94
0.337
MAR-TRE-e82e6c98-14
0.337
MAR-TRE-e82e6c98-41
0.333
MAR-TRE-92684b97-1
0.333
MAR-TRE-be9ff7d2-2
0.333
MAR-TRE-c317dd82-38
0.330
MAR-TRE-be9ff7d2-73
0.330
MAR-TRE-66ac689e-87
0.330
MAR-TRE-8190bb11-67
0.330
MAR-TRE-8190bb11-70
0.330
MAR-TRE-92684b97-19
0.330
MAR-TRE-9d18ae8c-76
0.329
MAR-TRE-a9136c7b-9
0.326
MAR-TRE-799db12b-19
0.326
MAR-TRE-799db12b-92
0.326
MAR-TRE-a9136c7b-49
0.326
MAR-TRE-799db12b-80
0.326
MAR-TRE-4f781e27-37
0.326
MAR-TRE-92684b97-95
0.326
MAR-TRE-c317dd82-68
0.325
MAR-TRE-be9ff7d2-7
0.323
MAR-TRE-92684b97-92
0.323
MAR-TRE-c317dd82-62
0.322
MAR-TRE-799db12b-31
0.322
MAR-TRE-799db12b-46
0.322
MAR-TRE-e82e6c98-1
0.322
MAR-TRE-9d18ae8c-71
0.321
MAR-TRE-9d18ae8c-61
0.321
MAR-TRE-9d18ae8c-86
0.319
MAR-TRE-e82e6c98-66
0.318
MAR-TRE-799db12b-32
0.318
MAR-TRE-e82e6c98-55
0.318
MAR-TRE-799db12b-41
0.318
MAR-TRE-e82e6c98-76
0.318
MAR-TRE-4f781e27-9
0.316
MAR-TRE-9d18ae8c-24
0.316
MAR-TRE-e82e6c98-34
0.315
MAR-TRE-799db12b-5
0.315
MAR-TRE-8190bb11-58
0.315
MAR-TRE-a9136c7b-92
0.314
MAR-TRE-9d18ae8c-32
0.312
MAR-TRE-8190bb11-68
0.312
MAR-TRE-66ac689e-55
0.311
MAR-TRE-799db12b-84
0.310
MAR-TRE-92684b97-76
0.310
MAR-TRE-92684b97-52
0.310
MAR-TRE-9d18ae8c-80
0.308
MAR-TRE-4f781e27-22
0.307
MAR-TRE-c317dd82-44
0.304
MAR-TRE-a9136c7b-59
0.304
MAR-TRE-799db12b-79
0.303
MAR-TRE-be9ff7d2-66
0.303
MAR-TRE-4f781e27-16
0.303
MAR-TRE-e82e6c98-86
0.302
MAR-TRE-c317dd82-14
0.301
MAR-TRE-799db12b-28
0.301