Molecular Properties | |
SMILES: | O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O |
MW: | 261.05 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 4 |
Rotatable Bonds: | 7 |
TPSA: | 115.31 |
cLogP: | 0.88 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter6_benzyl_halide
too many COOH groups (>1)
Long aliphatic chain
Alkyl Halide
MAR-TRE-423310b6-39
0.769
MAR-TRE-423310b6-56
0.741
MAR-TRE-423310b6-36
0.725
MAR-TRE-423310b6-42
0.680
MAR-TRE-423310b6-7
0.673
MAR-TRE-423310b6-72
0.667
MAR-TRE-423310b6-53
0.621
MAR-TRE-423310b6-9
0.618
MAR-TRE-423310b6-29
0.607
MAR-TRE-423310b6-45
0.607
MAR-TRE-423310b6-82
0.607
MAR-TRE-423310b6-16
0.596
MAR-TRE-423310b6-73
0.564
MAR-TRE-423310b6-57
0.554
MAR-TRE-423310b6-31
0.548
MAR-TRE-423310b6-54
0.536
MAR-TRE-423310b6-49
0.526
MAR-TRE-423310b6-88
0.525
MAR-TRE-423310b6-83
0.508
MAR-TRE-423310b6-27
0.508
MAR-TRE-423310b6-21
0.500
MAR-TRE-423310b6-26
0.491
MAR-TRE-423310b6-89
0.474
MAR-TRE-423310b6-68
0.470
MAR-TRE-423310b6-22
0.467
MAR-TRE-423310b6-62
0.462
MAR-TRE-423310b6-23
0.444
MAR-TRE-423310b6-71
0.443
MAR-TRE-423310b6-40
0.435
MAR-TRE-423310b6-94
0.422
MAR-TRE-423310b6-60
0.415
MAR-TRE-423310b6-19
0.412
MAR-TRE-423310b6-32
0.409
MAR-TRE-423310b6-85
0.409
MAR-TRE-423310b6-41
0.397
MAR-TRE-423310b6-17
0.391
MAR-TRE-423310b6-47
0.380
MAR-TRE-423310b6-69
0.375
MAR-TRE-423310b6-14
0.358
MAR-TRE-423310b6-87
0.343
MAR-TRE-423310b6-55
0.339
MAR-TRE-423310b6-76
0.333
MAR-TRE-423310b6-86
0.333
MAR-TRE-423310b6-91
0.333
MAR-TRE-87acfbcc-67
0.329
MAR-TRE-423310b6-20
0.324
MAR-TRE-423310b6-15
0.323
MAR-TRE-423310b6-8
0.313
MAR-TRE-423310b6-33
0.313
MAR-TRE-423310b6-25
0.312
MAR-TRE-423310b6-13
0.310
MAR-TRE-423310b6-59
0.309
MAR-TRE-423310b6-46
0.304
MAR-TRE-87acfbcc-21
0.304
MAR-TRE-87acfbcc-46
0.304
MAR-TRE-87acfbcc-91
0.303
MAR-TRE-423310b6-58
0.303
MAR-TRE-423310b6-67
0.301
MAR-TRE-423310b6-50
0.300
MAR-TRE-87acfbcc-20
0.299
MAR-TRE-423310b6-28
0.299
MAR-TRE-423310b6-77
0.296
MAR-TRE-423310b6-81
0.294
MAR-TRE-87acfbcc-22
0.292
MAR-TRE-87acfbcc-9
0.292
MAR-TRE-87acfbcc-87
0.292
MAR-TRE-423310b6-65
0.290
MAR-TRE-423310b6-92
0.289
MAR-TRE-87acfbcc-16
0.282
MAR-TRE-423310b6-30
0.280
MAR-TRE-87acfbcc-2
0.278
MAR-TRE-87acfbcc-53
0.276
MAR-TRE-85681e92-57
0.274
MAR-TRE-423310b6-70
0.274
MAR-TRE-87acfbcc-41
0.273
MAR-TRE-a78003aa-12
0.271
MAR-TRE-87acfbcc-63
0.270
MAR-TRE-423310b6-93
0.270
MAR-TRE-423310b6-64
0.270
MAR-TRE-4f39ef4a-6
0.267
MAR-TRE-423310b6-34
0.265
MAR-TRE-423310b6-2
0.264
MAR-TRE-423310b6-66
0.263
MAR-TRE-87acfbcc-79
0.262
MAR-TRE-87acfbcc-7
0.261
MAR-TRE-87acfbcc-15
0.261
MAR-TRE-a78003aa-72
0.261
MAR-TRE-423310b6-51
0.258
MAR-TRE-423310b6-75
0.257
MAR-TRE-423310b6-61
0.256
MAR-TRE-423310b6-18
0.256
MAR-TRE-423310b6-35
0.254
MAR-TRE-a78003aa-91
0.254
MAR-TRE-423310b6-79
0.253
MAR-TRE-36bf7dba-76
0.250
MAR-TRE-423310b6-80
0.250
MAR-TRE-aca67d11-66
0.247
MAR-TRE-85681e92-73
0.246
MAR-TRE-423310b6-10
0.244
MAR-TRE-423310b6-12
0.241