Molecular Properties | |
SMILES: | COc1cc(F)cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)c1 |
MW: | 569.634 |
Fraction sp3: | 0.41 |
HBA: | 6 |
HBD: | 5 |
Rotatable Bonds: | 13 |
TPSA: | 154.73 |
cLogP: | 2.267 |
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-64c64eb2-6
1.000
YUN-WES-64c64eb2-2
0.655
YUN-WES-58b0dbae-7
0.655
YUN-WES-85ecc354-1
0.597
YUN-WES-58b0dbae-6
0.597
YUN-WES-64c64eb2-4
0.558
YUN-WES-58b0dbae-9
0.558
YUN-WES-58b0dbae-2
0.544
YUN-WES-64c64eb2-1
0.544
YUN-WES-58b0dbae-10
0.519
YUN-WES-64c64eb2-3
0.519
YUN-WES-64c64eb2-5
0.492
YUN-WES-58b0dbae-5
0.460
YUN-WES-58b0dbae-1
0.421
YUN-WES-58b0dbae-4
0.400
YUN-WES-58b0dbae-3
0.400
MAR-LAB-ff9967db-1
0.391
JOH-MSK-8ad0fd05-1
0.383
ALP-POS-c59291d4-7
0.380
JOH-MSK-46727e7b-1
0.365
JAN-GHE-f375bf5b-1
0.361
NIC-UNK-21c5e845-3
0.359
JAN-GHE-86445305-2
0.353
OLE-CAR-5b17bec5-8
0.348
OLE-CAR-5b17bec5-9
0.329
HUB-UNK-9845d277-6
0.329
MAR-LAB-ff9967db-2
0.329
HUB-UNK-9845d277-12
0.317
JIA-UNI-9972d268-1
0.315
HUB-UNK-9845d277-11
0.310
JIA-UNI-9972d268-2
0.310
HUB-UNK-9845d277-8
0.308
DAV-SYG-f22c749d-9
0.305
DAV-SYG-f22c749d-7
0.305
OLE-CAR-5b17bec5-10
0.303
HUB-UNK-9845d277-5
0.300
DAV-SYG-f22c749d-12
0.299
DAV-SYG-f22c749d-6
0.294
JOO-IND-9269dfbd-2
0.291
SIM-TAK-0ea87db9-1
0.291
HUB-UNK-9845d277-10
0.289
HUB-UNK-9845d277-9
0.287
NIC-UNK-21c5e845-4
0.284
HUB-UNK-9845d277-7
0.283
DAV-SYG-f22c749d-4
0.280
PRA-FNM-579d1514-1
0.278
JIM-PRI-216d613d-1
0.275
NIC-UNK-21c5e845-1
0.273
NIC-UNK-21c5e845-2
0.273
NIC-BIO-b40446ce-2
0.269
MAR-TRE-f6f5f473-80
0.267
FAR-UNI-124f5ee8-1
0.266
JIG-UNK-11bede03-1
0.266
MAR-SOS-82e3a7c7-12
0.262
MAR-SOS-c7881798-4
0.262
NIC-BIO-3276ca7f-4
0.262
JUS-UNI-57125a42-1
0.262
MAR-TRE-3e4e6814-73
0.262
RAL-MED-2de63afb-14
0.260
NIM-UNI-bb9030bf-1
0.258
MAR-TRE-4b834d9a-23
0.258
JIG-UNK-11bede03-3
0.257
DAV-SYG-f22c749d-10
0.257
NIM-NMI-8bb27a2b-10
0.255
JOO-IND-9269dfbd-1
0.250
MAR-TRE-d0525fbf-68
0.250
MAK-UNK-a7992eb3-26
0.248
MAR-TRE-7f7bb9f0-70
0.248
MAR-TRE-f6f5f473-82
0.248
DRA-CSI-47e38074-6
0.246
DRA-CSI-47e38074-8
0.246
NAU-LAT-64f4b287-9
0.245
SHA-THE-408e7524-8
0.245
LON-WEI-4d77710c-28
0.244
LON-WEI-5e7d1b3e-28
0.244
MAR-SOS-c7881798-9
0.244
MAR-SOS-82e3a7c7-9
0.244
PAU-UNI-6d15a9f5-5
0.243
MAR-TRE-04c86cea-6
0.241
NIC-BIO-3276ca7f-7
0.240
JUL-TUD-06b2044f-65
0.240
MAR-TRE-04c86cea-20
0.238
RAL-MED-2de63afb-6
0.238
LON-WEI-adc59df6-40
0.237
NIM-NMI-8bb27a2b-20
0.235
MAR-TRE-3159af1a-14
0.234
ALP-POS-780445ae-5
0.234
DRA-CSI-47e38074-15
0.234
MAR-TRE-04c86cea-56
0.234
MAR-TRE-d0525fbf-37
0.234
YIA-UNI-71f25a82-2
0.232
MAT-POS-ea426761-46
0.232
RAL-MED-2de63afb-1
0.232
MAT-POS-b5746674-105
0.232
MAR-TRE-3e4e6814-14
0.231
ALP-POS-e980f4ea-54
0.231
LON-WEI-5e7d1b3e-48
0.230
LON-WEI-4d77710c-48
0.230
BAR-COM-4e090d3a-36
0.230
WIL-UNI-1faa9b10-26
0.230