Molecular Properties | |
SMILES: | CCCC(C(=O)Nc1cnc(CCl)[nH]1)c1ccc(O)c(O)c1 |
MW: | 323.1 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 98.24 |
cLogP: | 3.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
catechol
Filter6_benzyl_halide
catechol_A(92)
Alkyl Halide
MAR-TRE-85681e92-56
0.563
MAR-TRE-87acfbcc-48
0.449
MAR-TRE-87acfbcc-83
0.447
MAR-TRE-87acfbcc-20
0.389
MAR-TRE-87acfbcc-93
0.387
MAR-TRE-4f39ef4a-18
0.373
MAR-TRE-87acfbcc-36
0.347
MAR-TRE-87acfbcc-47
0.347
MAR-TRE-87acfbcc-38
0.342
MAR-TRE-87acfbcc-13
0.338
MAR-TRE-87acfbcc-21
0.338
MAR-TRE-87acfbcc-35
0.338
MAR-TRE-87acfbcc-41
0.329
MAR-TRE-87acfbcc-86
0.329
MAR-TRE-87acfbcc-22
0.325
MAR-TRE-87acfbcc-72
0.325
MAR-TRE-87acfbcc-10
0.321
MAR-TRE-87acfbcc-50
0.321
MAR-TRE-87acfbcc-79
0.319
MAR-TRE-87acfbcc-12
0.315
MAR-TRE-87acfbcc-97
0.313
MAR-TRE-87acfbcc-54
0.312
MAR-TRE-87acfbcc-14
0.312
JAN-GHE-83b26c96-8
0.311
MAR-TRE-87acfbcc-87
0.309
MAR-TRE-87acfbcc-9
0.309
MAR-TRE-87acfbcc-46
0.304
MAR-TRE-87acfbcc-91
0.303
MAR-TRE-87acfbcc-95
0.301
MAR-TRE-87acfbcc-16
0.300
MAR-TRE-87acfbcc-7
0.299
MAR-TRE-87acfbcc-49
0.299
MAR-TRE-87acfbcc-15
0.299
MAR-TRE-87acfbcc-81
0.295
MAR-TRE-87acfbcc-11
0.295
MAR-TRE-87acfbcc-67
0.293
MAR-TRE-87acfbcc-59
0.291
MAR-TRE-87acfbcc-34
0.286
MAR-TRE-87acfbcc-19
0.286
MAR-TRE-87acfbcc-51
0.282
MAR-TRE-87acfbcc-25
0.282
MAR-TRE-87acfbcc-58
0.280
MAR-TRE-87acfbcc-28
0.280
MAR-TRE-87acfbcc-32
0.280
MAR-TRE-87acfbcc-8
0.278
MAR-TRE-87acfbcc-62
0.278
MAR-TRE-85681e92-34
0.277
MAR-TRE-87acfbcc-33
0.275
MAR-TRE-87acfbcc-65
0.272
MAR-TRE-87acfbcc-90
0.271
MAR-TRE-87acfbcc-37
0.266
MAR-TRE-87acfbcc-55
0.266
MAR-TRE-87acfbcc-2
0.265
MAR-TRE-87acfbcc-99
0.264
MAR-TRE-87acfbcc-53
0.264
MAR-TRE-87acfbcc-61
0.264
MAR-TRE-36bf7dba-78
0.264
MAR-TRE-87acfbcc-71
0.263
MAR-TRE-87acfbcc-5
0.261
MAR-TRE-fffca54f-61
0.260
MAR-TRE-e86a56b5-20
0.260
MAR-TRE-87acfbcc-68
0.259
MAR-TRE-87acfbcc-76
0.259
MAR-TRE-87acfbcc-63
0.259
MAR-TRE-87acfbcc-70
0.256
MAR-TRE-87acfbcc-44
0.256
MAR-TRE-87acfbcc-92
0.253
MAR-TRE-87acfbcc-94
0.253
MAR-TRE-36bf7dba-88
0.253
MAR-TRE-87acfbcc-23
0.253
MAR-TRE-87acfbcc-98
0.250
MAR-TRE-87acfbcc-4
0.250
MAR-TRE-87acfbcc-89
0.250
MAR-TRE-36bf7dba-65
0.247
MAR-TRE-36bf7dba-93
0.247
MAR-TRE-87acfbcc-1
0.245
MAR-TRE-d3c2bf0e-6
0.244
MAR-TRE-87acfbcc-100
0.244
ADA-UNI-f8e79267-11
0.242
MAR-TRE-87acfbcc-42
0.241
MAR-TRE-87acfbcc-69
0.241
MAR-TRE-87acfbcc-26
0.240
MAR-TRE-8190bb11-97
0.239
MAR-TRE-87acfbcc-6
0.238
MAR-TRE-87acfbcc-85
0.238
JAN-GHE-f4ca5a00-20
0.238
DAV-CRI-3edb475e-1
0.237
MAR-TRE-87acfbcc-27
0.235
MAR-TRE-87acfbcc-82
0.235
MAR-TRE-87acfbcc-45
0.235
MAR-TRE-87acfbcc-31
0.234
MAR-TRE-4f39ef4a-63
0.233
MAR-TRE-87acfbcc-24
0.233
MAR-TRE-87acfbcc-3
0.232
ADA-UNI-f8e79267-8
0.230
MAR-TRE-85681e92-46
0.230
MAR-TRE-4f39ef4a-14
0.230
MAR-TRE-87acfbcc-40
0.229
JAN-GHE-83b26c96-1
0.228
MAR-TRE-87acfbcc-73
0.227