Molecular Properties | |
SMILES: | O=C(O)CCC(=O)CNc1cnc(CCl)[nH]1 |
MW: | 245.06 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 95.08 |
cLogP: | 0.99 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
Filter6_benzyl_halide
aliphatic ketone not ring and not di-carbonyl
Ketone
Long aliphatic chain
Alkyl Halide
MAR-TRE-87acfbcc-32
0.698
MAR-TRE-87acfbcc-86
0.577
MAR-TRE-87acfbcc-49
0.574
MAR-TRE-87acfbcc-58
0.500
MAR-TRE-87acfbcc-90
0.480
MAR-TRE-423310b6-40
0.426
MAR-TRE-87acfbcc-46
0.419
MAR-TRE-87acfbcc-61
0.418
MAR-TRE-87acfbcc-55
0.417
MAR-TRE-87acfbcc-79
0.404
MAR-TRE-87acfbcc-33
0.403
MAR-TRE-87acfbcc-4
0.393
MAR-TRE-87acfbcc-7
0.393
MAR-TRE-87acfbcc-36
0.390
MAR-TRE-87acfbcc-41
0.390
MAR-TRE-87acfbcc-54
0.385
MAR-TRE-87acfbcc-38
0.383
MAR-TRE-87acfbcc-91
0.377
MAR-TRE-87acfbcc-12
0.373
MAR-TRE-87acfbcc-15
0.371
MAR-TRE-87acfbcc-89
0.371
MAR-TRE-87acfbcc-98
0.371
MAR-TRE-87acfbcc-20
0.371
MAR-TRE-87acfbcc-45
0.371
MAR-TRE-87acfbcc-93
0.369
MAR-TRE-87acfbcc-73
0.368
MAR-TRE-87acfbcc-47
0.365
MAR-TRE-87acfbcc-2
0.364
MAR-TRE-87acfbcc-76
0.359
MAR-TRE-87acfbcc-67
0.358
MAR-TRE-87acfbcc-9
0.358
MAR-TRE-87acfbcc-13
0.355
MAR-TRE-87acfbcc-21
0.354
MAR-TRE-87acfbcc-50
0.354
MAR-TRE-87acfbcc-63
0.353
MAR-TRE-87acfbcc-48
0.349
MAR-TRE-87acfbcc-16
0.348
MAR-TRE-87acfbcc-34
0.348
MAR-TRE-87acfbcc-44
0.348
MAR-TRE-87acfbcc-74
0.348
MAR-TRE-87acfbcc-26
0.345
MAR-TRE-87acfbcc-11
0.344
MAR-TRE-87acfbcc-28
0.343
MAR-TRE-87acfbcc-25
0.343
MAR-TRE-87acfbcc-94
0.343
MAR-TRE-87acfbcc-51
0.343
MAR-TRE-87acfbcc-87
0.338
MAR-TRE-87acfbcc-22
0.338
MAR-TRE-87acfbcc-35
0.333
MAR-TRE-87acfbcc-5
0.333
MAR-TRE-87acfbcc-19
0.329
MAR-TRE-87acfbcc-95
0.329
MAR-TRE-87acfbcc-37
0.328
MAR-TRE-87acfbcc-81
0.320
MAR-TRE-87acfbcc-53
0.319
MAR-TRE-87acfbcc-99
0.319
MAR-TRE-87acfbcc-100
0.318
MAR-TRE-87acfbcc-69
0.317
MAR-TRE-87acfbcc-59
0.315
MAR-TRE-87acfbcc-6
0.309
MAR-TRE-87acfbcc-97
0.306
MAR-TRE-87acfbcc-71
0.303
MAR-TRE-87acfbcc-8
0.303
MAR-TRE-87acfbcc-24
0.300
MAR-TRE-87acfbcc-70
0.297
MAR-TRE-87acfbcc-10
0.296
MAR-TRE-87acfbcc-3
0.291
MAR-TRE-87acfbcc-65
0.291
MAR-TRE-87acfbcc-85
0.290
MAR-TRE-423310b6-14
0.290
MAR-TRE-87acfbcc-14
0.286
MAR-TRE-87acfbcc-72
0.282
MAR-TRE-423310b6-89
0.281
MAR-TRE-87acfbcc-68
0.279
MAR-TRE-87acfbcc-29
0.278
MAR-TRE-87acfbcc-39
0.278
MAR-TRE-87acfbcc-42
0.274
MAR-TRE-87acfbcc-92
0.273
MAR-TRE-36bf7dba-53
0.268
MAR-TRE-87acfbcc-83
0.267
MAR-TRE-423310b6-69
0.265
MAR-TRE-87acfbcc-77
0.263
MAR-TRE-87acfbcc-1
0.259
MAR-TRE-87acfbcc-30
0.254
MAR-TRE-36bf7dba-11
0.250
MAR-TRE-85681e92-93
0.250
MAR-TRE-87acfbcc-57
0.250
MAR-TRE-87acfbcc-82
0.250
MAR-TRE-85681e92-61
0.250
MAR-TRE-87acfbcc-27
0.250
MAR-TRE-87acfbcc-56
0.246
MAR-TRE-aca67d11-21
0.246
MAR-TRE-423310b6-17
0.243
MAR-TRE-ebcc4ad6-45
0.242
MAR-TRE-87acfbcc-80
0.239
MAR-TRE-423310b6-24
0.239
MAR-TRE-87acfbcc-23
0.237
MAR-TRE-423310b6-94
0.236
MAR-TRE-423310b6-60
0.233
MAR-TRE-87acfbcc-31
0.232