Molecular Properties | |
SMILES: | O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)Cc3ccc(O)cc32)c1 |
MW: | 538.988 |
Fraction sp3: | 0.26 |
HBA: | 6 |
HBD: | 5 |
Rotatable Bonds: | 8 |
TPSA: | 152.09 |
cLogP: | 4.257 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
JAN-LUN-04aedcc0-1
0.611
JAN-LUN-04aedcc0-5
0.596
JAN-LUN-04aedcc0-2
0.569
JAN-LUN-8953ce76-1
0.470
JAN-LUN-8953ce76-7
0.470
JAN-LUN-3e0f9c09-4
0.470
JAN-LUN-04aedcc0-6
0.464
JAN-LUN-8953ce76-6
0.410
JAN-LUN-3e0f9c09-1
0.410
JAN-LUN-3e0f9c09-2
0.396
JAN-LUN-8953ce76-4
0.396
MIH-UNI-e573136b-10
0.364
JAN-LUN-3e0f9c09-3
0.348
MIH-UNI-e573136b-15
0.328
THO-SYG-4e0386bb-1
0.321
JAN-LUN-04aedcc0-4
0.309
AAR-POS-0daf6b7e-14
0.308
NIR-THE-c331be7a-2
0.307
TAM-UNI-d1c3dd9f-8
0.306
DAR-DIA-caba39e3-2
0.302
NIR-THE-c331be7a-6
0.301
DAR-DIA-caba39e3-1
0.301
NIR-THE-c331be7a-1
0.301
DAV-CRI-3fe943ba-1
0.301
DAV-CRI-3fe943ba-2
0.298
JAN-LUN-04aedcc0-3
0.297
TAM-UNI-d1c3dd9f-7
0.297
THO-SYG-4e0386bb-2
0.293
MIH-UNI-e573136b-9
0.289
NIR-THE-c331be7a-4
0.289
MIH-UNI-e573136b-12
0.280
TAM-UNI-d1c3dd9f-3
0.280
NIR-THE-c331be7a-5
0.280
MAK-UNK-702fb7d3-12
0.276
TAM-UNI-d1c3dd9f-11
0.274
MAK-UNK-702fb7d3-10
0.273
DAR-DIA-caba39e3-13
0.272
FRA-FAC-9ed5a63a-6
0.272
MAK-UNK-702fb7d3-13
0.271
DAR-DIA-caba39e3-7
0.270
DAR-DIA-caba39e3-8
0.270
IND-SYN-6c8299e8-3
0.270
DAR-DIA-caba39e3-12
0.270
MAK-UNK-702fb7d3-14
0.270
TAM-UNI-d1c3dd9f-10
0.268
DAR-DIA-caba39e3-10
0.263
DAR-DIA-caba39e3-9
0.262
DAR-DIA-caba39e3-11
0.261
THO-SYG-4e0386bb-3
0.260
SAL-INS-1c7a5a55-2
0.258
DAR-DIA-caba39e3-6
0.257
DAR-DIA-caba39e3-5
0.257
SAL-INS-1c7a5a55-1
0.256
DAR-DIA-caba39e3-3
0.256
ABB-MCD-f549d731-1
0.255
JAR-IMP-ed466bb3-2
0.254
SAL-INS-1c7a5a55-5
0.254
AVI-UNI-70b60925-1
0.252
NIR-THE-c331be7a-3
0.252
DAR-DIA-caba39e3-4
0.252
MAK-UNK-702fb7d3-11
0.252
MAT-POS-dd3ad2b5-2
0.250
SAL-INS-1c7a5a55-3
0.248
MAK-UNK-702fb7d3-9
0.247
SAL-INS-1c7a5a55-4
0.244
WAR-XCH-6eb0722e-2
0.244
SAD-SAT-89668ff1-3
0.244
SAL-INS-1c7a5a55-6
0.242
BAR-COM-21d20d65-1
0.242
AVI-UNI-70b60925-2
0.242
MAT-POS-dd3ad2b5-3
0.241
WAR-XCH-6eb0722e-3
0.240
PAU-WEI-b9b69149-4
0.238
BAR-COM-5694a99d-1
0.238
MAT-POS-dd3ad2b5-5
0.235
LON-WEI-120e5cf5-11
0.235
JAR-IMP-ed466bb3-12
0.234
SID-ELM-2583a2cd-9
0.233
DAR-DIA-0cde14eb-53
0.232
MAT-POS-dd3ad2b5-4
0.231
MAK-UNK-702fb7d3-1
0.231
JAR-IMP-ed466bb3-6
0.230
SAD-SAT-135344c3-7
0.230
WAR-XCH-6eb0722e-4
0.230
MAR-TRE-2fd8122f-77
0.230
MAK-UNK-e4a48a85-8
0.229
DAR-DIA-0cde14eb-38
0.228
WAR-XCH-6eb0722e-1
0.228
WIL-UNI-5578df48-30
0.228
MAK-UNK-10dfa458-39
0.228
MED-COV-4280ac29-1
0.228
MAK-UNK-30aad1f1-3
0.228
NIY-UNK-62612a68-5
0.228
WAR-XCH-bdd24732-19
0.227
MAK-UNK-10dfa458-41
0.227
WAR-XCH-6eb0722e-6
0.227
MAK-UNK-702fb7d3-8
0.226
MAR-TRE-6a44bbf2-9
0.226
PAU-UNI-b33c5197-1
0.225
TAT-ENA-80bfd3e5-10
0.225