Molecular Properties | |
SMILES: | CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1 |
MW: | 311.765 |
Fraction sp3: | 0.47 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 55.84 |
cLogP: | 2.236 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
AAR-POS-d2a4d1df-33
NIM-UNI-43fe0159-2
0.695
NIM-UNI-43fe0159-4
0.678
NIM-UNI-43fe0159-9
0.672
NIM-UNI-43fe0159-8
0.667
NIM-UNI-43fe0159-6
0.667
NIM-UNI-43fe0159-1
0.661
NIM-UNI-43fe0159-12
0.646
NIM-UNI-43fe0159-3
0.644
NIM-UNI-43fe0159-7
0.619
NIM-UNI-43fe0159-5
0.607
NIM-UNI-43fe0159-11
0.600
MAK-UNK-704ed37c-16
0.410
JOK-SYG-8934678c-1
0.408
SAD-SAT-6b5a89f0-2
0.333
MAR-TRE-6a44bbf2-39
0.329
AAR-POS-d2a4d1df-33
0.329
LON-WEI-120e5cf5-10
0.325
MAK-UNK-212f693e-10
0.320
MAK-UNK-c97f7c8f-1
0.316
SAD-SAT-d8079f6f-4
0.311
MAK-UNK-c97f7c8f-2
0.309
SAD-SAT-29425be4-29
0.308
MAK-UNK-212f693e-32
0.307
SAD-SAT-29425be4-11
0.303
MAK-UNK-212f693e-13
0.303
LON-WEI-120e5cf5-15
0.303
MAR-TRE-6a44bbf2-86
0.303
LON-WEI-120e5cf5-19
0.301
MAK-UNK-c74072e5-8
0.299
LON-WEI-120e5cf5-20
0.299
LON-WEI-120e5cf5-1
0.298
AAR-POS-f650c5f2-4
0.298
LON-WEI-120e5cf5-17
0.298
AAR-POS-5507155c-2
0.298
MAK-UNK-750cfbcc-1
0.297
MAK-UNK-f983951f-21
0.295
LON-WEI-120e5cf5-3
0.293
MAK-UNK-af83ef51-6
0.291
MAK-UNK-212f693e-11
0.291
WAR-XCH-79d12f6e-4
0.291
MAK-UNK-704ed37c-3
0.288
MAK-UNK-7c9d1431-16
0.287
MAR-TRE-6a44bbf2-54
0.287
SAD-SAT-29425be4-13
0.287
MAR-TRE-6a44bbf2-9
0.284
MAK-UNK-704ed37c-14
0.284
LON-WEI-120e5cf5-6
0.283
LON-WEI-120e5cf5-2
0.283
LON-WEI-120e5cf5-5
0.282
MAK-UNK-7c9d1431-17
0.282
MAK-UNK-987948f6-5
0.281
LON-WEI-120e5cf5-11
0.280
MAK-UNK-6ca90168-11
0.280
MAK-UNK-6ca90168-14
0.280
DRR-IMP-38dce17f-7
0.280
WAR-XCH-b0339bbe-18
0.279
MAK-UNK-750cfbcc-2
0.279
AAR-POS-0daf6b7e-21
0.279
MAK-UNK-7c9d1431-29
0.278
MAR-TRE-6a44bbf2-53
0.277
MAK-UNK-7c9d1431-25
0.277
MAK-UNK-6c8f5f75-1
0.277
SAD-SAT-29425be4-15
0.276
BEN-DND-76ad4ac9-7
0.275
NIR-THE-0d6461ce-8
0.275
AAR-POS-0daf6b7e-6
0.275
MAR-TRE-6a44bbf2-15
0.275
SAD-SAT-29425be4-12
0.275
MAK-UNK-704ed37c-11
0.274
AAR-POS-d2a4d1df-29
0.274
MAR-TRE-6a44bbf2-61
0.274
LON-WEI-120e5cf5-13
0.274
AAR-POS-0daf6b7e-5
0.273
MAR-TRE-6a44bbf2-78
0.273
MAK-UNK-7c9d1431-13
0.273
SAD-SAT-29425be4-28
0.273
SAD-SAT-5b1897b2-5
0.272
NIR-THE-0d6461ce-1
0.272
MAK-UNK-7c9d1431-14
0.272
MAK-UNK-7c9d1431-22
0.272
SAD-SAT-29425be4-14
0.271
LON-WEI-120e5cf5-21
0.271
GIA-UNK-20b63697-8
0.271
MAK-UNK-d4768348-7
0.269
LON-WEI-120e5cf5-16
0.268
MAK-UNK-6ca90168-22
0.268
GIA-UNK-20b63697-6
0.268
MED-COV-4280ac29-33
0.268
MAK-UNK-d4768348-9
0.268
MAK-UNK-750cfbcc-5
0.268
MAK-UNK-3d7e3904-3
0.267
MAK-UNK-704ed37c-7
0.267
LON-WEI-8f408cad-7
0.267
MAK-UNK-212f693e-8
0.267
AAR-POS-0daf6b7e-18
0.267
NIR-THE-0d6461ce-4
0.267
AAR-POS-0daf6b7e-13
0.267
SAD-SAT-29425be4-9
0.266
SAD-SAT-29425be4-27
0.266
MAK-UNK-d4768348-6
0.266