Molecular Properties | |
SMILES: | O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1 |
MW: | 498.11 |
Fraction sp3: | 0.04 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 109.84 |
cLogP: | 4.18 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
branched_polycyclic_aromatic
VLA-UNK-792b5d03-3
0.765
VLA-UNK-792b5d03-2
0.750
VLA-UNK-792b5d03-4
0.538
DAR-DIA-d6e5861b-8
0.367
DAR-DIA-d6e5861b-7
0.366
DAR-DIA-d6e5861b-4
0.348
DAR-DIA-d6e5861b-3
0.348
PET-UNK-4dc48bbe-3
0.292
PET-UNK-94460c07-5
0.274
NIM-UNI-7f77122c-1
0.274
DAR-DIA-d6e5861b-5
0.270
DAR-DIA-d6e5861b-6
0.268
DAR-DIA-0587064e-5
0.268
ERI-UCB-ce40166b-24
0.266
PET-UNK-94460c07-6
0.263
DAR-DIA-fc970077-3
0.257
MAK-UNK-9e4a73aa-3
0.256
BEN-VAN-5787f7d3-7
0.256
DAR-DIA-f6ee7aeb-4
0.248
CHO-MSK-6e55470f-6
0.248
GER-UNI-cfb91824-1
0.248
DAR-DIA-5d6f1b43-33
0.246
RAI-NOV-c18e0037-5
0.246
MAK-UNK-9e4a73aa-35
0.246
NIM-UNI-7f77122c-2
0.245
DAR-DIA-d6e5861b-10
0.244
MAK-UNK-9e4a73aa-12
0.244
DAR-DIA-f6ee7aeb-5
0.243
BEN-VAN-5787f7d3-9
0.241
DAR-DIA-fc970077-11
0.241
NIM-UNI-7f77122c-3
0.240
DAR-DIA-d6e5861b-1
0.240
AGN-NEW-891393a6-4
0.239
DAR-DIA-d6e5861b-2
0.238
PET-UNK-4dc48bbe-5
0.237
MAK-UNK-9e4a73aa-2
0.236
MAK-UNK-9e4a73aa-26
0.235
MAK-UNK-9e4a73aa-22
0.235
MAK-UNK-9e4a73aa-27
0.235
MAK-UNK-9e4a73aa-24
0.235
MAK-UNK-9e4a73aa-25
0.235
MAK-UNK-9e4a73aa-23
0.235
RAI-NOV-c18e0037-2
0.235
LON-WEI-adc59df6-38
0.234
ALP-POS-c0c213c9-9
0.234
PET-UNK-4dc48bbe-7
0.233
DAR-DIA-5d6f1b43-26
0.231
NIM-UNI-534877e5-3
0.231
ERI-UCB-ce40166b-20
0.230
MAK-UNK-9e4a73aa-10
0.229
DAR-DIA-5d6f1b43-28
0.229
DAR-DIA-fc970077-1
0.229
DAR-DIA-fc970077-7
0.228
PET-UNK-7a31b064-6
0.228
MAR-TRE-74c6519b-18
0.227
RAI-NOV-c18e0037-1
0.227
BEN-DND-1e24cf73-1
0.227
NIM-UNI-36e12f95-2
0.227
AGN-NEW-891393a6-3
0.226
MAK-UNK-9e4a73aa-5
0.225
BEN-VAN-5787f7d3-14
0.225
LON-WEI-5e7d1b3e-61
0.225
LON-WEI-4d77710c-61
0.225
LON-WEI-adc59df6-13
0.224
MAT-POS-162a9720-7
0.223
MAT-POS-173a45da-2
0.221
MAK-UNK-9e4a73aa-7
0.221
ALP-POS-ddb41b15-7
0.221
MAK-UNK-9e4a73aa-8
0.221
CHO-MSK-6e55470f-21
0.220
NIM-UNI-0ea3b7bf-4
0.220
MAK-UNK-9e4a73aa-20
0.220
PET-UNK-4dc48bbe-9
0.219
JAN-GHE-83b26c96-18
0.219
DAR-DIA-fc970077-12
0.219
RAI-NOV-c18e0037-3
0.218
RAI-NOV-c18e0037-6
0.218
RAI-NOV-c18e0037-4
0.217
DAR-DIA-0587064e-18
0.217
PET-UNK-4dc48bbe-1
0.217
DAR-DIA-fc970077-5
0.216
MAR-TRE-04c86cea-71
0.216
MED-COV-4280ac29-28
0.216
DAR-DIA-5d6f1b43-27
0.215
DAR-DIA-d6e5861b-9
0.215
MAT-POS-bb423b95-3
0.215
MAR-TRE-04c86cea-50
0.215
ALP-POS-0c2c77e1-1
0.215
BRU-THA-92256091-89
0.214
CHO-MSK-6e55470f-20
0.214
MAK-UNK-9e4a73aa-17
0.214
MAK-UNK-9e4a73aa-18
0.214
PET-UNK-4dc48bbe-2
0.214
MAR-TRE-04c86cea-97
0.214
RAL-THA-6b94ceba-3
0.212
COM-UCB-8c7d23dc-9
0.212
PET-UNK-7a31b064-5
0.211
MAK-UNK-9e4a73aa-21
0.211
NIM-UNI-534877e5-2
0.211
DAR-DIA-fc970077-6
0.211