Molecular Properties | |
SMILES: | O=CCC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12 |
MW: | 408.09 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 76.57 |
cLogP: | 3.9 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
acyclic_imide
aldehyde
aldehyde
beta-keto/anhydride
Aldehydes
Filter38_aldehyde
aldehyde
aldehyde
Aldehyde
VLA-UCB-05e51b3f-9
0.826
VLA-UCB-50c39ae8-6
0.826
VLA-UCB-50c39ae8-1
0.750
VLA-UCB-05e51b3f-4
0.750
VLA-UCB-05e51b3f-10
0.736
VLA-UCB-50c39ae8-7
0.736
MAT-POS-090737b9-1
0.736
DAR-DIA-5ff57136-11
0.713
DAR-DIA-5ff57136-19
0.704
VLA-UCB-05e51b3f-7
0.703
VLA-UCB-50c39ae8-4
0.703
VLA-UNK-5c5a631c-2
0.688
VLA-UCB-34f3ed0c-19
0.688
VLA-UCB-34f3ed0c-1
0.688
VLA-UCB-34f3ed0c-20
0.680
WIL-UCB-7ba4ac3a-2
0.670
MAK-UNK-3875bbc8-2
0.670
MAT-POS-9db1e783-3
0.670
DAR-DIA-5ff57136-9
0.670
PET-UNK-064639eb-6
0.660
PET-UNK-064639eb-3
0.660
VLA-UNK-4b5c0188-1
0.649
DAR-DIA-5ff57136-18
0.639
DAR-DIA-5ff57136-13
0.633
ALP-UNI-44c99a80-2
0.627
DAR-DIA-5ff57136-14
0.622
DAR-DIA-5ff57136-10
0.620
JOH-UNI-ea72002d-1
0.620
ALP-UNI-44c99a80-3
0.618
DAR-DIA-5ff57136-17
0.614
JOH-UNI-ea72002d-6
0.614
JOH-UNI-ea72002d-7
0.610
DAR-DIA-5ff57136-15
0.610
DAR-DIA-5ff57136-16
0.610
DAR-DIA-5ff57136-12
0.604
MAK-UNK-83e0a0b4-3
0.589
VLA-UNK-5c5a631c-1
0.585
MAT-POS-e69ad64a-2
0.550
NIR-THE-47736cde-1
0.550
NIR-THE-47736cde-2
0.550
VLA-UCB-1dbca3b4-15
0.546
MAT-POS-b3e365b9-1
0.546
MAT-POS-b3e365b9-2
0.546
MAT-POS-f7918075-1
0.546
NIR-THE-af15c15d-1
0.534
NIR-THE-2069301b-1
0.529
DAR-DIA-6a508060-1
0.525
FRA-DIA-a1f3a927-1
0.515
NIR-WEI-acbd6416-2
0.515
ALF-EVA-5b152d2f-4
0.515
DAR-DIA-6a508060-2
0.510
ALF-EVA-a24cc7ce-2
0.505
DAR-DIA-b4e9dd8d-1
0.505
DAR-DIA-b4e9dd8d-6
0.505
DAR-DIA-b4e9dd8d-3
0.505
MAK-UNK-3875bbc8-1
0.495
ALF-EVA-5b152d2f-1
0.485
ADA-UCB-dc2b944c-10
0.481
JOH-UNI-21fd6073-3
0.477
JOH-UNI-ea72002d-3
0.473
DAR-DIA-5ff57136-1
0.468
DAR-DIA-5ff57136-2
0.468
JOH-UNI-f51e3bbc-3
0.467
EDG-MED-5d232de5-1
0.466
EDG-MED-5d232de5-2
0.466
ALP-POS-ce760d3f-7
0.466
ALP-POS-696356e4-1
0.466
JOH-UNI-ea72002d-4
0.464
ALF-EVA-5b152d2f-6
0.462
JOH-UNI-1b27fa5e-2
0.457
MAK-UNK-3875bbc8-3
0.455
ALP-POS-6d96567b-2
0.454
BEN-DND-d1eb1f41-17
0.454
ADA-UCB-dc2b944c-9
0.453
JOH-UNI-21fd6073-4
0.452
MAT-POS-e69ad64a-1
0.450
ALF-EVA-a24cc7ce-6
0.448
EDJ-MED-12c115cc-1
0.446
MAT-POS-bbbbc21a-2
0.446
MAT-POS-f7918075-2
0.446
EDJ-MED-12c115cc-2
0.446
PET-UNK-b1ef24dc-5
0.442
JOH-UNI-f51e3bbc-4
0.440
EDJ-MED-ba7e64f2-1
0.438
BEN-DND-4f474d93-2
0.438
BEN-DND-c852c98b-4
0.438
ALP-POS-ce760d3f-3
0.438
ALP-POS-a0a4abd7-6
0.438
NIR-THE-5be8b355-1
0.438
ERI-UCB-8d4e5055-4
0.435
ALP-POS-82da25a3-2
0.435
BEN-DND-c852c98b-5
0.435
BEN-DND-c852c98b-7
0.431
BEN-DND-c852c98b-1
0.431
PET-UNK-03fd2068-1
0.430
MAK-UNK-8be7dca9-9
0.430
JOH-SUS-a69c159d-3
0.430
ALF-EVA-5b152d2f-2
0.430
ALP-POS-a0a4abd7-8
0.429
BEN-DND-4f474d93-3
0.429