Molecular Properties | |
SMILES: | O=C(COCC1CCCN1CC(=O)N1CCOCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
MW: | 522.624 |
Fraction sp3: | 0.62 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 9 |
TPSA: | 116.77 |
cLogP: | -0.571599999999994 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Hetero_hetero
Oxalyl
SCO-CSI-071a6f1c-1
0.589
GIA-UNK-eaadd1d4-3
0.389
MAK-UNK-7c9d1431-9
0.378
MAR-TRE-6a44bbf2-21
0.378
PEI-IMP-3d837503-2
0.352
SCO-CSI-e30c12ee-1
0.347
PEI-IMP-3d837503-4
0.333
MAK-UNK-c74072e5-8
0.316
SIM-SYN-a98e6a07-1
0.308
GIA-UNK-5ec6c2b8-4
0.304
GIA-UNK-595fac82-4
0.303
PEI-IMP-3d837503-5
0.299
DRR-IMP-dff87f5e-9
0.290
GIA-UNK-eaadd1d4-2
0.290
MAK-UNK-7c9d1431-17
0.290
PEI-IMP-3d837503-1
0.288
GIA-UNK-d2defdc3-6
0.282
MAK-UNK-7c9d1431-22
0.282
HUB-UNK-9845d277-12
0.281
HUB-UNK-9845d277-10
0.280
PEI-IMP-3d837503-3
0.280
BEN-DND-03406596-8
0.279
HUB-UNK-9845d277-9
0.277
SAD-SAT-f2e2579e-10
0.277
HUB-UNK-9845d277-11
0.276
AAR-POS-d2a4d1df-44
0.276
DRR-IMP-dff87f5e-3
0.276
JAR-IMP-ed466bb3-4
0.275
MAK-UNK-7c9d1431-4
0.274
TAT-ENA-80bfd3e5-25
0.274
DRR-IMP-dff87f5e-7
0.273
MAR-LAB-efb042c5-5
0.273
GIA-UNK-3f36037a-2
0.273
MAR-TRE-6a44bbf2-58
0.273
MAR-TRE-6a44bbf2-68
0.273
AAR-POS-d2a4d1df-27
0.273
KAY-MCD-d0fe5261-1
0.273
DRR-IMP-dff87f5e-1
0.273
BEN-DND-7e92b6ca-7
0.272
MAT-POS-590ac91e-57
0.271
MAK-UNK-7c9d1431-13
0.270
MAR-TRE-6a44bbf2-78
0.270
SAD-SAT-9a6c5cf3-2
0.270
SAD-SAT-9a6c5cf3-9
0.267
MAK-UNK-7c9d1431-19
0.267
MAR-TRE-04c86cea-46
0.265
DRR-IMP-dff87f5e-6
0.265
MAK-UNK-7c9d1431-6
0.265
GIA-UNK-3f36037a-6
0.265
MAR-TRE-dab8f6ea-33
0.264
MAR-LAB-ff9967db-22
0.264
MAR-TRE-6a44bbf2-36
0.264
MAK-UNK-7c9d1431-2
0.264
MAT-POS-590ac91e-58
0.263
MAK-UNK-7c9d1431-3
0.262
BEN-DND-76ad4ac9-14
0.262
BEN-DND-03406596-3
0.262
DRR-IMP-dff87f5e-2
0.262
SAD-SAT-f2e2579e-5
0.261
MAK-UNK-69bf97dd-5
0.261
MAT-POS-590ac91e-56
0.261
SAD-SAT-3a925b8b-2
0.260
PEI-IMP-ca0b2813-2
0.260
PEI-IMP-e4a008a2-1
0.260
MAR-TRE-6a44bbf2-31
0.259
MAK-UNK-7c9d1431-7
0.259
MAK-UNK-7c9d1431-5
0.259
MAR-TRE-6a44bbf2-49
0.259
ZAC-MCD-b48cf8fd-1
0.258
JAY-UNK-11f5bdbd-1
0.257
MAR-TRE-6a44bbf2-38
0.257
MAK-UNK-7c9d1431-1
0.257
SAD-SAT-9a6c5cf3-5
0.257
MED-COV-4280ac29-5
0.256
HIR-FOR-a67ea703-1
0.256
AAR-POS-d2a4d1df-23
0.255
BEN-DND-03406596-10
0.255
MAR-TRE-6a44bbf2-18
0.255
DAN-MCD-5c762fbe-1
0.255
DAN-MCD-50ec7d1f-1
0.255
LON-WEI-8f408cad-4
0.255
AAR-POS-d2a4d1df-37
0.255
MAR-TRE-6a44bbf2-7
0.255
SAD-SAT-f2e2579e-7
0.254
PEI-IMP-ca0b2813-1
0.252
AHN-SAT-de2502ba-16
0.252
BAP-BUY-55f8bcae-1
0.252
SAD-SAT-9a6c5cf3-6
0.252
DRR-IMP-dff87f5e-8
0.250
IND-SYN-6c8299e8-7
0.250
JAR-KUA-41bd5a3d-4
0.250
MAK-UNK-69bf97dd-6
0.250
IND-SYN-6c8299e8-2
0.250
ANT-OPE-7824651a-2
0.250
PEI-IMP-ca0b2813-3
0.250
SAD-SAT-f2e2579e-2
0.248
NIM-UNI-310206f0-70
0.248
DAV-UNK-07f953a2-3
0.246
DUN-NEW-f8ce3686-13
0.246
SAD-SAT-f2e2579e-4
0.246