Molecular Properties | |
SMILES: | O=C1CC(Oc2cc(Cl)cc(N(CCC3CC(C(F)F)C3)C(=O)Nc3cncc4ccccc34)c2)N1 |
MW: | 514.16 |
Fraction sp3: | 0.35 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 83.56 |
cLogP: | 5.83 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
betalactam
b-lactam
MAT-POS-53907a1c-3
ALF-EVA-650655fc-1
0.854
ALF-EVA-650655fc-3
0.822
ALF-EVA-650655fc-2
0.820
MAT-POS-53907a1c-3
0.806
ALF-EVA-650655fc-6
0.774
ALF-EVA-650655fc-4
0.769
ALF-EVA-650655fc-7
0.761
RYA-UNI-8a7f7a0d-1
0.589
ALF-EVA-650655fc-5
0.585
MAR-UCB-ad2ff052-3
0.543
DAR-DIA-1d7f034a-1
0.543
EDJ-MED-7320d5d2-1
0.541
MAT-POS-3b92565d-3
0.541
ALP-POS-3b848b35-2
0.541
MIC-UNK-cdc2493e-1
0.505
EDJ-MED-c314995a-1
0.496
VLA-UCB-05e51b3f-14
0.496
MAR-UCB-ad2ff052-2
0.482
MAT-POS-9ff17035-1
0.475
FRA-DIA-b66f7109-4
0.467
FRA-DIA-b66f7109-2
0.467
FRA-DIA-b66f7109-1
0.455
ADA-UCB-dc2b944c-3
0.454
ADA-UCB-dc2b944c-17
0.454
ERI-UCB-ce40166b-5
0.445
PET-UNK-cf04cb02-1
0.444
EDJ-MED-50011917-2
0.442
FRA-DIA-b66f7109-3
0.440
ADA-UCB-dc2b944c-2
0.439
MIC-UNK-cdc2493e-2
0.433
MIC-UNK-cdc2493e-15
0.433
MIC-UNK-bcd487e9-3
0.431
MIC-UNK-bcd487e9-2
0.424
ADA-UCB-dc2b944c-6
0.423
MAR-UCB-ad2ff052-1
0.419
MIC-UNK-cdc2493e-19
0.419
VLA-UCB-34f3ed0c-13
0.413
ALF-EVA-0b412456-4
0.411
ALF-EVA-0b412456-1
0.410
MIC-UNK-cdc2493e-16
0.408
MIC-UNK-cdc2493e-3
0.407
MIC-UNK-cdc2493e-23
0.407
MAT-UCB-93f6aed8-1
0.406
ALF-EVA-0b412456-7
0.406
MIC-UNK-bcd487e9-4
0.405
EDJ-MED-50011917-1
0.403
MAT-POS-53907a1c-2
0.403
RAL-THA-065e0743-2
0.402
VLA-UCB-34f3ed0c-6
0.402
ALF-EVA-0b412456-3
0.400
VLA-UCB-50c39ae8-8
0.398
VLA-UCB-05e51b3f-11
0.398
MIC-UNK-cdc2493e-22
0.398
ALF-EVA-0b412456-2
0.397
ALF-EVA-0b412456-6
0.397
ALF-EVA-0b412456-5
0.397
MIC-UNK-cdc2493e-24
0.397
DAR-DIA-667e571f-7
0.394
MIC-UNK-bcd487e9-6
0.393
MAT-POS-136e7878-2
0.393
MIC-UNK-bcd487e9-1
0.393
DAR-DIA-0587064e-3
0.392
VLA-UCB-05e51b3f-12
0.389
ERI-UCB-ce40166b-6
0.389
VLA-UCB-50c39ae8-9
0.389
MIC-UNK-cdc2493e-12
0.388
MIC-UNK-bcd487e9-10
0.388
MIC-UNK-cdc2493e-5
0.388
EDJ-MED-50011917-3
0.387
MIC-UNK-bcd487e9-7
0.385
PET-UNK-8c422e11-3
0.385
ALF-EVA-0b412456-8
0.385
MIC-UNK-16ccb665-1
0.385
PET-UNK-a17c93d1-1
0.384
ALP-POS-fab80cf2-1
0.384
ADA-UCB-dc2b944c-18
0.384
MIC-UNK-cdc2493e-11
0.383
MIC-UNK-bcd487e9-5
0.383
MIC-UNK-cdc2493e-8
0.378
MIC-UNK-cdc2493e-4
0.377
MIC-UNK-cdc2493e-6
0.375
MIC-UNK-cdc2493e-20
0.374
MIC-UNK-bcd487e9-8
0.374
MAT-POS-3b92565d-2
0.374
RAL-THA-2d450e86-18
0.374
ALP-POS-3b848b35-1
0.374
RYA-UNI-14580791-1
0.374
MIC-UNK-cdc2493e-7
0.373
MIC-UNK-bcd487e9-9
0.371
MIC-UNK-16ccb665-3
0.371
MIC-UNK-cdc2493e-17
0.369
PET-UNK-c5865d42-2
0.368
MIC-UNK-cdc2493e-9
0.368
MIC-UNK-cdc2493e-21
0.368
MAT-POS-fce787c2-2
0.367
DAR-DIA-53551c05-11
0.366
MAT-POS-fce787c2-8
0.365
MIC-UNK-cdc2493e-10
0.365
VLA-UCB-34f3ed0c-7
0.365
PET-UNK-c5865d42-1
0.364