Molecular Properties | |
SMILES: | O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1 |
MW: | 533.21 |
Fraction sp3: | 0.43 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 89.55 |
cLogP: | 6.13 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
betalactam
b-lactam
VLA-UCB-50c39ae8-9
1.000
DAR-DIA-6a508060-9
0.625
VLA-UCB-05e51b3f-13
0.625
VLA-UCB-50c39ae8-10
0.625
ALP-POS-477dc5b7-3
0.554
VLA-UCB-05e51b3f-11
0.500
VLA-UCB-50c39ae8-8
0.500
MAT-POS-53907a1c-3
0.485
EDJ-MED-fcba3f31-1
0.471
RAL-THA-58fba2bc-3
0.464
EDG-MED-971238d3-6
0.464
EDG-MED-971238d3-9
0.464
EDG-MED-971238d3-3
0.464
JAG-UCB-706446eb-3
0.464
EDJ-MED-fcba3f31-7
0.463
EDJ-MED-28ec730d-1
0.462
EDJ-MED-28ec730d-2
0.461
ALF-EVA-650655fc-3
0.459
ALP-UNI-0676e700-24
0.457
EDJ-MED-fcba3f31-9
0.453
EDG-MED-971238d3-7
0.453
EDG-MED-971238d3-8
0.453
EDJ-MED-f893e2a1-6
0.453
EDJ-MED-fcba3f31-6
0.450
DAR-DIA-6a508060-13
0.447
JAG-UCB-706446eb-4
0.447
RAL-THA-e002e396-12
0.446
RAL-THA-e002e396-11
0.445
ALF-EVA-650655fc-2
0.444
EDJ-MED-15e90dfc-6
0.442
MAT-POS-e6dd326d-9
0.442
EDJ-MED-fcba3f31-8
0.441
EDJ-MED-50011917-2
0.441
EDJ-MED-424a8a89-2
0.438
KAD-UNI-8a629cb0-39
0.438
KAD-UNI-8a629cb0-38
0.438
JAG-UCB-706446eb-1
0.437
KAD-UNI-8a629cb0-24
0.437
MAT-POS-3b92565d-3
0.437
EDJ-MED-7320d5d2-1
0.437
ALP-POS-3b848b35-2
0.437
JAG-UCB-706446eb-2
0.436
DAR-DIA-ecdbc7dd-16
0.436
KAD-UNI-8a629cb0-14
0.436
VLA-UCB-34f3ed0c-10
0.435
KAD-UNI-8a629cb0-29
0.434
EDJ-MED-37aac4bd-3
0.434
EDJ-MED-37aac4bd-6
0.434
EDJ-MED-6d9ff7d0-8
0.434
KAD-UNI-8a629cb0-36
0.434
MAT-POS-45b13633-2
0.433
MAT-POS-e6dd326d-2
0.433
ALP-POS-9c80c481-1
0.433
MAT-POS-e6dd326d-6
0.432
MAT-POS-e6dd326d-4
0.431
EDJ-MED-40433386-5
0.431
EDJ-MED-40433386-4
0.430
KAD-UNI-8a629cb0-35
0.429
MAT-POS-9db1e783-2
0.429
DAR-DIA-ecdbc7dd-11
0.429
RAL-THA-e002e396-13
0.429
EDG-MED-971238d3-2
0.429
KAD-UNI-8a629cb0-26
0.428
EDJ-MED-fcba3f31-3
0.428
MAT-POS-45b13633-5
0.427
EDJ-MED-fcba3f31-4
0.426
EDJ-MED-15e90dfc-2
0.426
EDJ-MED-37aac4bd-2
0.426
MAT-POS-932d1078-5
0.426
MAT-POS-e6dd326d-3
0.426
MAT-POS-932d1078-4
0.426
MAT-POS-45b13633-3
0.426
EDJ-MED-40433386-10
0.425
MAT-POS-2bb0cf2b-1
0.425
MAT-POS-45b13633-1
0.425
EDG-MED-971238d3-5
0.425
MAT-POS-e6dd326d-1
0.425
KAD-UNI-8a629cb0-19
0.425
EDJ-MED-fcba3f31-10
0.424
EDJ-MED-6d9ff7d0-7
0.424
MAT-POS-e6dd326d-12
0.424
MAT-POS-e6dd326d-8
0.424
ALF-EVA-650655fc-1
0.424
DAR-DIA-ecdbc7dd-3
0.424
EDJ-MED-40433386-3
0.423
EDJ-MED-4c7486ba-9
0.423
EDJ-MED-40433386-7
0.423
MAT-POS-3b97339c-1
0.423
EDJ-MED-4c7486ba-12
0.423
DAR-DIA-23e5a6a0-2
0.423
KAD-UNI-8a629cb0-1
0.423
MIC-UNK-5d22d78d-4
0.422
MAT-POS-e6dd326d-7
0.422
KAD-UNI-8a629cb0-34
0.421
EDJ-MED-d203f206-23
0.421
EDJ-MED-c314995a-1
0.421
VLA-UCB-05e51b3f-14
0.421
DAR-DIA-23e5a6a0-1
0.420
DAR-DIA-ecdbc7dd-4
0.420
EDJ-MED-f893e2a1-8
0.420