Molecular Properties | |
SMILES: | COc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cncnc2)cc1 |
MW: | 343.15 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 90.41 |
cLogP: | 2.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Ester
Long aliphatic chain
MAR-TRE-799db12b-46
0.790
MAR-TRE-66ac689e-18
0.730
MAR-TRE-66ac689e-57
0.646
MAR-TRE-799db12b-47
0.642
MAR-TRE-799db12b-80
0.629
MAR-TRE-799db12b-50
0.614
MAR-TRE-799db12b-94
0.609
MAR-TRE-92684b97-71
0.594
MAR-TRE-66ac689e-95
0.594
MAR-TRE-9d18ae8c-40
0.586
MAR-TRE-66ac689e-80
0.586
MAR-TRE-a9136c7b-69
0.553
MAR-TRE-9d18ae8c-59
0.544
MAR-TRE-92684b97-56
0.514
MAR-TRE-92684b97-2
0.506
MAR-TRE-66ac689e-97
0.500
MAR-TRE-9d18ae8c-21
0.500
MAR-TRE-a9136c7b-49
0.481
MAR-TRE-c317dd82-94
0.480
MAR-TRE-4f781e27-71
0.468
MAR-TRE-e82e6c98-70
0.465
MAR-TRE-e82e6c98-46
0.463
MAR-TRE-66ac689e-79
0.461
MAR-TRE-8190bb11-11
0.459
MAR-TRE-799db12b-31
0.456
MAR-TRE-e82e6c98-13
0.455
MAR-TRE-799db12b-28
0.444
MAR-TRE-8190bb11-67
0.444
MAR-TRE-92684b97-86
0.442
MAR-TRE-66ac689e-62
0.438
MAR-TRE-92684b97-68
0.434
MAR-TRE-a9136c7b-46
0.432
MAR-TRE-92684b97-1
0.429
MAR-TRE-66ac689e-49
0.427
MAR-TRE-4f781e27-73
0.427
MAR-TRE-9d18ae8c-24
0.424
MAR-TRE-8190bb11-47
0.421
MAR-TRE-92684b97-92
0.417
MAR-TRE-66ac689e-41
0.416
MAR-TRE-9d18ae8c-19
0.407
MAR-TRE-a9136c7b-71
0.405
MAR-TRE-799db12b-32
0.400
MAR-TRE-a9136c7b-98
0.400
MAR-TRE-92684b97-77
0.397
MAR-TRE-92684b97-93
0.395
MAR-TRE-92684b97-87
0.395
MAR-TRE-be9ff7d2-64
0.390
MAR-TRE-a9136c7b-58
0.388
MAR-TRE-66ac689e-93
0.388
MAR-TRE-4f781e27-56
0.386
MAR-TRE-8190bb11-72
0.380
MAR-TRE-c317dd82-48
0.378
MAR-TRE-a9136c7b-13
0.378
MAR-TRE-8190bb11-70
0.376
MAR-TRE-66ac689e-87
0.376
MAR-TRE-799db12b-84
0.375
MAR-TRE-799db12b-15
0.373
MAR-TRE-4f781e27-20
0.372
MAR-TRE-be9ff7d2-49
0.372
MAR-TRE-66ac689e-23
0.372
MAR-TRE-9d18ae8c-97
0.370
MAR-TRE-799db12b-41
0.367
MAR-TRE-9d18ae8c-85
0.367
MAR-TRE-9d18ae8c-87
0.367
MAR-TRE-799db12b-79
0.366
MAR-TRE-92684b97-85
0.366
MAR-TRE-92684b97-49
0.366
MAR-TRE-799db12b-87
0.365
MAR-TRE-9d18ae8c-60
0.365
MAR-TRE-9d18ae8c-86
0.364
MAR-TRE-8190bb11-5
0.364
MAR-TRE-e82e6c98-71
0.362
MAR-TRE-be9ff7d2-3
0.362
MAR-TRE-8190bb11-97
0.362
MAR-TRE-9d18ae8c-99
0.361
MAR-TRE-a9136c7b-55
0.361
MAR-TRE-66ac689e-89
0.360
MAR-TRE-be9ff7d2-48
0.359
MAR-TRE-a9136c7b-70
0.357
MAR-TRE-9d18ae8c-51
0.356
MAR-TRE-8190bb11-93
0.356
MAR-TRE-a9136c7b-78
0.356
MAR-TRE-799db12b-78
0.356
MAR-TRE-4f781e27-14
0.354
MAR-TRE-8190bb11-6
0.353
MAR-TRE-4f781e27-4
0.353
MAR-TRE-92684b97-29
0.353
MAR-TRE-85681e92-91
0.351
MAR-TRE-66ac689e-68
0.349
MAR-TRE-66ac689e-98
0.349
MAR-TRE-8190bb11-38
0.349
MAR-TRE-92684b97-32
0.348
MAR-TRE-92684b97-63
0.346
MAR-TRE-4f781e27-70
0.346
MAR-TRE-4f781e27-91
0.346
MAR-TRE-66ac689e-3
0.346
MAR-TRE-e82e6c98-34
0.345
MAR-TRE-799db12b-100
0.345
MAR-TRE-66ac689e-71
0.345
MAR-TRE-799db12b-82
0.345