Molecular Properties | |
SMILES: | O=C(O)CCC(CC(=O)O)Nc1cnc(CCl)[nH]1 |
MW: | 275.07 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 115.31 |
cLogP: | 1.27 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter6_benzyl_halide
too many COOH groups (>1)
Long aliphatic chain
Alkyl Halide
MAR-TRE-87acfbcc-79
0.491
MAR-TRE-87acfbcc-91
0.483
MAR-TRE-87acfbcc-21
0.475
MAR-TRE-87acfbcc-20
0.475
MAR-TRE-87acfbcc-41
0.474
MAR-TRE-87acfbcc-36
0.474
MAR-TRE-87acfbcc-8
0.467
MAR-TRE-87acfbcc-38
0.466
MAR-TRE-87acfbcc-12
0.456
MAR-TRE-87acfbcc-9
0.453
MAR-TRE-87acfbcc-22
0.453
MAR-TRE-87acfbcc-67
0.453
MAR-TRE-87acfbcc-15
0.450
MAR-TRE-87acfbcc-7
0.450
MAR-TRE-87acfbcc-16
0.444
MAR-TRE-87acfbcc-47
0.443
MAR-TRE-87acfbcc-2
0.438
MAR-TRE-87acfbcc-13
0.433
MAR-TRE-87acfbcc-87
0.431
MAR-TRE-87acfbcc-50
0.429
MAR-TRE-87acfbcc-53
0.426
MAR-TRE-87acfbcc-63
0.424
MAR-TRE-87acfbcc-11
0.419
MAR-TRE-87acfbcc-62
0.419
MAR-TRE-87acfbcc-95
0.418
MAR-TRE-87acfbcc-28
0.415
MAR-TRE-87acfbcc-25
0.412
MAR-TRE-87acfbcc-35
0.403
MAR-TRE-87acfbcc-5
0.400
MAR-TRE-87acfbcc-19
0.397
MAR-TRE-87acfbcc-58
0.394
MAR-TRE-87acfbcc-51
0.391
MAR-TRE-87acfbcc-97
0.391
MAR-TRE-87acfbcc-99
0.386
MAR-TRE-87acfbcc-49
0.381
MAR-TRE-87acfbcc-37
0.381
MAR-TRE-87acfbcc-59
0.380
MAR-TRE-87acfbcc-71
0.375
MAR-TRE-87acfbcc-70
0.371
MAR-TRE-87acfbcc-86
0.355
MAR-TRE-87acfbcc-72
0.348
MAR-TRE-87acfbcc-83
0.347
MAR-TRE-87acfbcc-48
0.338
MAR-TRE-87acfbcc-90
0.333
MAR-TRE-87acfbcc-26
0.333
MAR-TRE-87acfbcc-32
0.333
MAR-TRE-87acfbcc-61
0.329
MAR-TRE-87acfbcc-100
0.328
MAR-TRE-87acfbcc-6
0.319
MAR-TRE-87acfbcc-55
0.318
MAR-TRE-87acfbcc-65
0.316
MAR-TRE-87acfbcc-33
0.309
MAR-TRE-87acfbcc-69
0.308
MAR-TRE-423310b6-24
0.304
MAR-TRE-87acfbcc-29
0.304
MAR-TRE-87acfbcc-42
0.301
MAR-TRE-87acfbcc-74
0.301
MAR-TRE-87acfbcc-3
0.300
MAR-TRE-87acfbcc-93
0.300
MAR-TRE-87acfbcc-4
0.299
MAR-TRE-87acfbcc-14
0.296
MAR-TRE-87acfbcc-54
0.296
MAR-TRE-e82e6c98-52
0.291
MAR-TRE-87acfbcc-10
0.288
MAR-TRE-87acfbcc-34
0.284
MAR-TRE-87acfbcc-85
0.282
MAR-TRE-87acfbcc-45
0.279
MAR-TRE-87acfbcc-89
0.279
MAR-TRE-87acfbcc-98
0.279
MAR-TRE-423310b6-7
0.279
MAR-TRE-87acfbcc-68
0.271
MAR-TRE-87acfbcc-76
0.271
MAR-TRE-87acfbcc-39
0.270
MAR-TRE-87acfbcc-1
0.267
MAR-TRE-87acfbcc-44
0.267
MAR-TRE-87acfbcc-92
0.265
MAR-TRE-87acfbcc-81
0.263
MAR-TRE-87acfbcc-23
0.263
MAR-TRE-87acfbcc-56
0.257
MAR-TRE-87acfbcc-24
0.257
MAR-TRE-87acfbcc-77
0.256
MAR-TRE-85681e92-57
0.254
MAR-TRE-a9136c7b-55
0.250
MAR-TRE-87acfbcc-80
0.250
MAR-TRE-87acfbcc-73
0.250
MAR-TRE-423310b6-72
0.250
MAR-TRE-423310b6-62
0.250
MAR-TRE-87acfbcc-94
0.247
MAR-TRE-87acfbcc-30
0.246
MAR-TRE-66ac689e-92
0.244
MAR-TRE-87acfbcc-78
0.244
MAR-TRE-87acfbcc-57
0.243
MAR-TRE-87acfbcc-82
0.243
MAR-TRE-423310b6-39
0.243
MAR-TRE-87acfbcc-27
0.243
MAR-TRE-c317dd82-21
0.239
MAR-TRE-423310b6-36
0.239
MAR-TRE-423310b6-71
0.239
MAR-TRE-423310b6-56
0.237
MAR-TRE-a78003aa-12
0.236