Molecular Properties | |
SMILES: | COc1cccc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)Nc2c(F)ccc(O)c2F)c1 |
MW: | 589.596 |
Fraction sp3: | 0.39 |
HBA: | 7 |
HBD: | 6 |
Rotatable Bonds: | 12 |
TPSA: | 174.96 |
cLogP: | 2.434 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Oxalyl
Dipeptide
LON-WEI-8f408cad-3
YUN-WES-58b0dbae-10
1.000
YUN-WES-58b0dbae-8
0.519
YUN-WES-64c64eb2-6
0.519
YUN-WES-64c64eb2-2
0.462
YUN-WES-58b0dbae-7
0.462
YUN-WES-58b0dbae-9
0.428
YUN-WES-64c64eb2-4
0.428
YUN-WES-58b0dbae-5
0.411
YUN-WES-64c64eb2-5
0.407
ALP-POS-c59291d4-7
0.405
YUN-WES-58b0dbae-6
0.390
YUN-WES-85ecc354-1
0.390
YUN-WES-64c64eb2-1
0.354
YUN-WES-58b0dbae-2
0.354
MAR-LAB-ff9967db-1
0.353
NIC-UNK-21c5e845-3
0.333
YUN-WES-58b0dbae-1
0.321
JIA-UNI-9972d268-1
0.310
YUN-WES-58b0dbae-3
0.309
MAR-LAB-ff9967db-2
0.306
YUN-WES-58b0dbae-4
0.303
JOH-MSK-8ad0fd05-1
0.303
DAV-SYG-f22c749d-12
0.296
DAV-SYG-f22c749d-7
0.294
JOH-MSK-46727e7b-1
0.290
HUB-UNK-9845d277-8
0.288
HUB-UNK-9845d277-12
0.288
JIA-UNI-9972d268-2
0.287
DAV-SYG-f22c749d-9
0.286
DAV-SYG-f22c749d-6
0.283
MAR-TRE-74c6519b-88
0.282
HUB-UNK-9845d277-6
0.281
HUB-UNK-9845d277-11
0.275
RAL-MED-2de63afb-10
0.275
LON-WEI-adc59df6-12
0.273
HUB-UNK-9845d277-5
0.272
JAN-GHE-f375bf5b-1
0.272
OLE-CAR-5b17bec5-8
0.272
NIC-UNK-21c5e845-4
0.271
MAR-TRE-74c6519b-87
0.271
NIC-UNK-21c5e845-2
0.270
JAN-GHE-86445305-2
0.268
RAL-MED-2de63afb-15
0.268
RAL-MED-2de63afb-16
0.268
JIM-PRI-216d613d-1
0.264
NIC-UNK-21c5e845-1
0.262
RAL-MED-2de63afb-11
0.261
RAL-MED-2de63afb-1
0.260
HAR-NEW-ca1d46ce-1
0.259
OLE-CAR-5b17bec5-10
0.258
OLE-CAR-5b17bec5-9
0.258
WIL-UNI-1faa9b10-26
0.258
HUB-UNK-9845d277-7
0.256
HAR-NEW-ca1d46ce-2
0.255
JAN-GHE-76def03c-3
0.255
JIG-UNK-11bede03-1
0.255
HUB-UNK-9845d277-10
0.255
CHA-MCP-85291e1d-6
0.254
PRA-FNM-579d1514-1
0.253
ANN-UNI-26382800-6
0.252
BAR-COM-4e090d3a-53
0.252
JOO-IND-9269dfbd-2
0.252
RAL-MED-2de63afb-4
0.250
MAR-TRE-f5c2d31c-97
0.248
HUB-UNK-9845d277-9
0.247
DAV-SYG-f22c749d-4
0.247
SIM-TAK-0ea87db9-1
0.247
JIG-UNK-11bede03-3
0.247
MAR-TRE-f5c2d31c-15
0.246
MAR-TRE-0fda4e82-59
0.246
MAR-TRE-b77b7921-65
0.245
MAR-TRE-e86a56b5-43
0.245
KEI-TRE-d5e2018a-34
0.244
MAR-TRE-fd17a9b8-63
0.244
MAR-TRE-4b834d9a-73
0.242
WIL-UNI-1faa9b10-9
0.242
BAR-COM-4e090d3a-39
0.240
MAR-TRE-b77b7921-60
0.240
RAL-MED-2de63afb-9
0.240
DAV-SYG-f22c749d-10
0.239
MAR-TRE-3e4e6814-79
0.239
MAR-TRE-6a44bbf2-76
0.238
RAL-MED-2de63afb-6
0.236
ANT-OPE-6e66bf84-2
0.230
BAR-COM-4e090d3a-63
0.229
ERI-UCB-ce40166b-2
0.229
CHA-KIN-bfe9b535-8
0.229
MAR-TRE-4f781e27-20
0.229
CHA-MCP-85291e1d-3
0.229
WIL-UNI-5578df48-26
0.225
MAT-POS-bfefc3ea-4
0.222
BOW-UNK-ca7e31b7-1
0.222
KEI-TRE-d5e2018a-67
0.221
LON-WEI-b8d98729-17
0.220
MAR-TRE-2fd8122f-87
0.220
WIL-UNI-5578df48-29
0.219
MAR-TRE-2fd8122f-97
0.219
ERI-UCB-ce40166b-1
0.218
MAR-TRE-3e4e6814-8
0.218
ALP-POS-02c6a514-25
0.217