Molecular Properties | |
SMILES: | CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1 |
MW: | 393.03 |
Fraction sp3: | 0.25 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 90.41 |
cLogP: | 2.28 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Filter9_metal
aliphatic ester, not lactones
aryl bromide
Ester
Long aliphatic chain
MAR-TRE-66ac689e-84
0.597
MAR-TRE-66ac689e-71
0.575
MAR-TRE-a9136c7b-70
0.568
MAR-TRE-799db12b-79
0.520
MAR-TRE-4f781e27-45
0.500
MAR-TRE-4f781e27-14
0.487
MAR-TRE-9d18ae8c-85
0.467
MAR-TRE-8190bb11-54
0.461
MAR-TRE-9d18ae8c-60
0.457
MAR-TRE-4f781e27-86
0.455
MAR-TRE-799db12b-32
0.443
MAR-TRE-be9ff7d2-86
0.438
MAR-TRE-a9136c7b-49
0.432
MAR-TRE-66ac689e-93
0.430
MAR-TRE-92684b97-80
0.429
MAR-TRE-66ac689e-52
0.419
MAR-TRE-4f781e27-40
0.418
MAR-TRE-92684b97-17
0.416
MAR-TRE-92684b97-35
0.416
MAR-TRE-799db12b-94
0.412
MAR-TRE-799db12b-55
0.412
MAR-TRE-a9136c7b-91
0.407
MAR-TRE-8190bb11-10
0.407
MAR-TRE-be9ff7d2-3
0.405
MAR-TRE-8190bb11-72
0.405
MAR-TRE-a9136c7b-13
0.400
MAR-TRE-be9ff7d2-64
0.398
MAR-TRE-66ac689e-57
0.397
MAR-TRE-66ac689e-79
0.395
MAR-TRE-a9136c7b-98
0.390
MAR-TRE-92684b97-63
0.390
MAR-TRE-799db12b-96
0.388
MAR-TRE-799db12b-61
0.388
MAR-TRE-66ac689e-18
0.388
MAR-TRE-8190bb11-71
0.385
MAR-TRE-92684b97-50
0.385
MAR-TRE-9d18ae8c-17
0.384
MAR-TRE-8190bb11-67
0.384
MAR-TRE-66ac689e-87
0.384
MAR-TRE-799db12b-47
0.383
MAR-TRE-92684b97-71
0.383
MAR-TRE-8190bb11-59
0.380
MAR-TRE-4f781e27-73
0.380
MAR-TRE-8190bb11-28
0.380
MAR-TRE-799db12b-46
0.378
MAR-TRE-9d18ae8c-28
0.378
MAR-TRE-e82e6c98-14
0.376
MAR-TRE-8190bb11-89
0.376
MAR-TRE-9d18ae8c-87
0.375
MAR-TRE-e82e6c98-13
0.373
MAR-TRE-c317dd82-41
0.373
MAR-TRE-4f781e27-71
0.372
MAR-TRE-a9136c7b-92
0.370
MAR-TRE-92684b97-77
0.370
MAR-TRE-4f781e27-26
0.370
MAR-TRE-799db12b-50
0.369
MAR-TRE-9d18ae8c-99
0.369
MAR-TRE-799db12b-28
0.368
MAR-TRE-92684b97-56
0.367
MAR-TRE-66ac689e-95
0.366
MAR-TRE-8190bb11-78
0.366
MAR-TRE-c317dd82-38
0.366
MAR-TRE-66ac689e-97
0.365
MAR-TRE-799db12b-80
0.365
MAR-TRE-a9136c7b-69
0.364
MAR-TRE-a9136c7b-58
0.364
MAR-TRE-9d18ae8c-51
0.364
MAR-TRE-66ac689e-80
0.361
MAR-TRE-9d18ae8c-40
0.361
MAR-TRE-c317dd82-94
0.361
MAR-TRE-4f781e27-56
0.360
MAR-TRE-9d18ae8c-80
0.360
MAR-TRE-92684b97-92
0.360
MAR-TRE-9d18ae8c-64
0.358
MAR-TRE-66ac689e-81
0.357
MAR-TRE-8190bb11-49
0.357
MAR-TRE-a9136c7b-59
0.356
MAR-TRE-92684b97-1
0.356
MAR-TRE-92684b97-32
0.356
MAR-TRE-9d18ae8c-59
0.354
MAR-TRE-e82e6c98-30
0.354
MAR-TRE-e82e6c98-71
0.354
MAR-TRE-799db12b-23
0.354
MAR-TRE-799db12b-5
0.353
MAR-TRE-66ac689e-48
0.353
MAR-TRE-799db12b-82
0.352
MAR-TRE-8190bb11-70
0.352
MAR-TRE-e82e6c98-46
0.352
MAR-TRE-92684b97-84
0.352
MAR-TRE-c317dd82-48
0.351
MAR-TRE-92684b97-27
0.350
MAR-TRE-be9ff7d2-97
0.349
MAR-TRE-66ac689e-94
0.349
MAR-TRE-a9136c7b-35
0.348
MAR-TRE-4f781e27-20
0.348
MAR-TRE-799db12b-19
0.348
MAR-TRE-4f781e27-5
0.347
MAR-TRE-92684b97-86
0.345
MAR-TRE-799db12b-31
0.345
MAR-TRE-66ac689e-64
0.345