Molecular Properties | |
SMILES: | O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1 |
MW: | 516.1 |
Fraction sp3: | 0.04 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 109.84 |
cLogP: | 4.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
branched_polycyclic_aromatic
VLA-UNK-792b5d03-3
0.804
VLA-UNK-792b5d03-1
0.750
VLA-UNK-792b5d03-4
0.598
DAR-DIA-d6e5861b-8
0.356
DAR-DIA-d6e5861b-7
0.356
DAR-DIA-d6e5861b-4
0.338
DAR-DIA-d6e5861b-3
0.338
CHO-MSK-6e55470f-21
0.304
PET-UNK-4dc48bbe-3
0.271
DAR-DIA-d6e5861b-5
0.262
DAR-DIA-d6e5861b-6
0.261
MAK-UNK-9e4a73aa-3
0.258
PET-UNK-94460c07-5
0.254
PET-UNK-94460c07-6
0.254
RAI-NOV-c18e0037-5
0.248
MAK-UNK-9e4a73aa-12
0.246
AGN-NEW-891393a6-8
0.242
MAR-TRE-74c6519b-18
0.241
CHO-MSK-6e55470f-13
0.241
BEN-VAN-5787f7d3-7
0.239
MAK-UNK-9e4a73aa-2
0.238
MAK-UNK-9e4a73aa-35
0.238
MAK-UNK-9e4a73aa-27
0.238
MAK-UNK-9e4a73aa-24
0.238
MAK-UNK-9e4a73aa-25
0.238
MAK-UNK-9e4a73aa-23
0.238
RAI-NOV-c18e0037-2
0.238
MAK-UNK-9e4a73aa-26
0.238
MAK-UNK-9e4a73aa-22
0.238
DAR-DIA-d6e5861b-10
0.237
MAK-UNK-9e4a73aa-18
0.237
BEN-VAN-5787f7d3-9
0.234
DAR-DIA-f6ee7aeb-4
0.234
DAR-DIA-d6e5861b-1
0.234
ERI-UCB-ce40166b-20
0.232
CHO-MSK-6e55470f-6
0.232
DAR-DIA-d6e5861b-2
0.232
MAR-TRE-b77b7921-41
0.231
DAR-DIA-5d6f1b43-33
0.230
RAI-NOV-c18e0037-3
0.230
DAR-DIA-f6ee7aeb-5
0.229
MAK-UNK-9e4a73aa-19
0.228
MAK-UNK-9e4a73aa-5
0.228
MAK-UNK-9e4a73aa-17
0.227
DAR-DIA-fc970077-3
0.224
MAK-UNK-9e4a73aa-7
0.224
MAK-UNK-9e4a73aa-8
0.224
MAK-UNK-9e4a73aa-32
0.223
MAK-UNK-9e4a73aa-34
0.222
PET-UNK-4dc48bbe-9
0.222
GER-UNI-cfb91824-1
0.220
RAI-NOV-c18e0037-6
0.220
AGN-NEW-891393a6-7
0.220
AGN-NEW-891393a6-6
0.220
PET-UNK-4dc48bbe-5
0.218
BEN-VAN-5787f7d3-14
0.218
GIA-UNK-b9c616ea-2
0.217
RYA-MOD-343ecd80-1
0.217
BRU-THA-92256091-89
0.217
MAK-UNK-9e4a73aa-33
0.215
MAT-POS-173a45da-2
0.215
NIM-UNI-7f77122c-1
0.214
MAK-UNK-9e4a73aa-21
0.214
NIM-UNI-534877e5-2
0.214
DAR-DIA-5d6f1b43-28
0.214
MAK-UNK-9e4a73aa-11
0.213
MUS-SCH-c2f96c06-10
0.213
MAK-UNK-9e4a73aa-20
0.213
BRU-THA-92256091-90
0.212
DAR-DIA-fc970077-11
0.212
AGN-NEW-891393a6-4
0.211
MAK-UNK-0955449e-29
0.211
PET-UNK-7a31b064-6
0.211
MAT-POS-67c9d7d9-1
0.210
PET-UNK-4dc48bbe-1
0.210
DAR-DIA-d6e5861b-9
0.209
MAR-TRE-04c86cea-71
0.209
CHO-MSK-6e55470f-24
0.209
MAR-TRE-74c6519b-26
0.209
NIM-UNI-534877e5-3
0.208
MAK-UNK-9e4a73aa-36
0.208
MAK-UNK-0955449e-3
0.207
DAR-DIA-5d6f1b43-26
0.207
NIR-THE-5be8b355-1
0.206
RAL-THA-6b94ceba-1
0.206
RAL-THA-6b94ceba-3
0.206
MAR-TRE-d0525fbf-3
0.206
MAR-TRE-3159af1a-44
0.206
PET-UNK-4dc48bbe-7
0.205
MAR-TRE-4b834d9a-54
0.204
RAL-THA-1d44ff04-1
0.204
DAR-DIA-0587064e-8
0.204
TAT-ENA-80bfd3e5-49
0.203
JUL-TUD-06b2044f-126
0.203
MAT-POS-a54ce14d-1
0.203
DAR-DIA-0587064e-7
0.203
RAL-THA-9041a04d-4
0.203
MAK-UNK-de9577cf-2
0.203
BEN-VAN-ed886787-14
0.203
CHO-MSK-6e55470f-8
0.203