Molecular Properties | |
SMILES: | CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1 |
MW: | 307.11 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 58.22 |
cLogP: | 2.72 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Filter6_benzyl_halide
aliphatic ester, not lactones
Ester
Long aliphatic chain
Alkyl Halide
MAR-TRE-87acfbcc-39
0.698
MAR-TRE-87acfbcc-96
0.543
MAR-TRE-87acfbcc-27
0.479
MAR-TRE-87acfbcc-82
0.479
MAR-TRE-87acfbcc-26
0.453
MAR-TRE-87acfbcc-74
0.385
MAR-TRE-87acfbcc-68
0.378
MAR-TRE-87acfbcc-17
0.378
MAR-TRE-87acfbcc-6
0.368
MAR-TRE-87acfbcc-69
0.361
MAR-TRE-87acfbcc-52
0.359
MAR-TRE-423310b6-70
0.359
MAR-TRE-87acfbcc-92
0.356
MAR-TRE-87acfbcc-66
0.351
MAR-TRE-87acfbcc-64
0.342
MAR-TRE-87acfbcc-24
0.342
MAR-TRE-87acfbcc-1
0.341
MAR-TRE-87acfbcc-77
0.337
MAR-TRE-87acfbcc-3
0.330
MAR-TRE-85681e92-55
0.329
MAR-TRE-87acfbcc-13
0.320
MAR-TRE-87acfbcc-95
0.317
MAR-TRE-87acfbcc-48
0.316
MAR-TRE-87acfbcc-18
0.312
MAR-TRE-423310b6-80
0.304
MAR-TRE-87acfbcc-23
0.295
MAR-TRE-87acfbcc-71
0.295
MAR-TRE-87acfbcc-35
0.289
MAR-TRE-87acfbcc-50
0.287
MAR-TRE-87acfbcc-65
0.286
MAR-TRE-87acfbcc-40
0.283
MAR-TRE-87acfbcc-97
0.282
MAR-TRE-87acfbcc-20
0.282
MAR-TRE-87acfbcc-12
0.280
MAT-POS-b5746674-62
0.280
MAR-TRE-87acfbcc-47
0.278
MAR-TRE-87acfbcc-41
0.276
MAR-TRE-87acfbcc-36
0.276
MAR-TRE-87acfbcc-86
0.276
MAR-TRE-85681e92-66
0.274
MAR-TRE-87acfbcc-21
0.272
MAR-TRE-87acfbcc-30
0.269
MAR-TRE-87acfbcc-79
0.267
MAR-TRE-423310b6-10
0.264
MAR-LAB-efb042c5-6
0.263
MAR-TRE-87acfbcc-67
0.262
MAR-TRE-85681e92-59
0.261
IAN-BAS-5ff43d1c-1
0.260
JUA-UNI-b93289a4-4
0.260
MAT-POS-b5746674-60
0.258
MAR-TRE-87acfbcc-38
0.256
MAR-TRE-87acfbcc-19
0.256
MAT-POS-b5746674-59
0.255
MAR-TRE-8a25d817-83
0.253
MAR-TRE-87acfbcc-51
0.253
MAT-POS-b5746674-130
0.253
MAR-TRE-87acfbcc-32
0.250
TRY-UNI-714a760b-2
0.250
MAR-TRE-87acfbcc-28
0.250
MAR-TRE-87acfbcc-7
0.250
MAR-TRE-87acfbcc-15
0.250
MAR-TRE-87acfbcc-49
0.250
JUA-UNI-b93289a4-5
0.250
MAT-POS-ea426761-98
0.247
MAR-TRE-87acfbcc-9
0.247
MAR-TRE-87acfbcc-22
0.247
MAK-UNK-af83ef51-2
0.247
MAR-TRE-87acfbcc-87
0.247
MAR-TRE-87acfbcc-11
0.247
MAK-UNK-f983951f-5
0.247
SAD-SAT-c989feaa-4
0.244
MAR-TRE-87acfbcc-76
0.244
UNK-UNK-2ede4078-7
0.243
MIC-SGC-657978c3-3
0.242
BAR-COM-4e090d3a-36
0.242
MAR-TRE-66ac689e-83
0.242
MAR-TRE-92684b97-51
0.241
SAD-SAT-29425be4-29
0.240
MAK-UNK-f983951f-13
0.240
MAR-TRE-a3327163-5
0.240
ALP-POS-a3de0cb1-15
0.240
MAT-POS-b5746674-58
0.240
MAR-TRE-74c6519b-52
0.239
MIC-SGC-657978c3-1
0.239
MAR-TRE-87acfbcc-25
0.239
MAR-TRE-87acfbcc-85
0.238
GIA-UNK-595fac82-5
0.238
MAR-TRE-87acfbcc-16
0.238
MAR-TRE-85681e92-35
0.237
MAR-TRE-87acfbcc-91
0.237
MIC-SGC-657978c3-5
0.237
MAR-TRE-87acfbcc-99
0.236
MAR-TRE-92684b97-76
0.236
MAR-TRE-87acfbcc-61
0.236
MAK-UNK-987948f6-1
0.236
MAR-TRE-85681e92-37
0.235
MAR-TRE-87acfbcc-98
0.235
MAR-TRE-66ac689e-34
0.234
MED-COV-4280ac29-25
0.234
MAR-TRE-87acfbcc-29
0.234