Molecular Properties | |
SMILES: | O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1 |
MW: | 403.1 |
Fraction sp3: | 0.44 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 107.37 |
cLogP: | 2.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
betalactam
b-lactam
BAR-COM-df4db19c-1
1.000
ALP-POS-beec22ab-1
1.000
ADA-UCB-b1b30a00-10
1.000
JAG-UCB-c61058a9-38
0.759
BAR-COM-ace1b61b-3
0.759
MAT-POS-e478a234-1
0.721
JAG-UCB-c61058a9-39
0.608
BAR-COM-ace1b61b-1
0.591
BAR-COM-ace1b61b-4
0.589
VLA-UCB-05e51b3f-11
0.573
VLA-UCB-50c39ae8-8
0.573
BAR-COM-ace1b61b-2
0.567
MAT-POS-968e8d9c-1
0.538
JAG-UCB-119787ef-1
0.538
JAG-UCB-a3ef7265-20
0.538
RAL-THA-6ca1b233-1
0.495
ERI-UCB-9c7ec71b-4
0.495
JAG-UCB-c61058a9-34
0.495
BRU-THA-a358fbdd-7
0.495
JAG-UCB-c61058a9-17
0.490
BRU-THA-a358fbdd-3
0.490
ADA-UCB-b1b30a00-7
0.480
ROB-UNI-569bc02e-1
0.480
EDG-MED-fe7487f8-3
0.480
EDJ-MED-0e996074-1
0.479
EDJ-MED-2c295496-1
0.479
DAR-DIA-23e5a6a0-15
0.477
JAG-UCB-c61058a9-35
0.475
ANT-OPE-3d7cb11b-3
0.475
EDG-MED-4b32601a-2
0.475
EDG-MED-fe7487f8-1
0.475
EDG-MED-a20b5824-1
0.474
RAL-THA-6ca1b233-3
0.474
DAR-DIA-23e5a6a0-12
0.468
RAL-THA-6ca1b233-2
0.465
EDG-MED-fe7487f8-8
0.465
DAR-DIA-23e5a6a0-14
0.460
RAL-THA-6ca1b233-4
0.460
DAR-DIA-23e5a6a0-13
0.459
JAG-UCB-c61058a9-37
0.453
DAR-DIA-23e5a6a0-11
0.451
ERI-UCB-a38d41be-1
0.451
EDG-MED-fe7487f8-4
0.449
JAN-GHE-299e5c7e-3
0.448
DAR-DIA-23e5a6a0-5
0.443
DAR-DIA-23e5a6a0-2
0.436
RAL-THA-f8a0f917-2
0.436
DAR-DIA-23e5a6a0-3
0.431
RAL-THA-5ed3c24e-3
0.430
ANT-OPE-3d7cb11b-4
0.430
JAG-UCB-c61058a9-21
0.430
NAU-LAT-8502cac5-2
0.429
DAR-DIA-23e5a6a0-4
0.429
MIC-UNK-deda7a44-5
0.429
JAG-UCB-c61058a9-18
0.429
JOH-UNI-d0d90dc1-3
0.422
DAR-DIA-23e5a6a0-1
0.420
ANT-OPE-06da2058-1
0.420
RAL-THA-5ed3c24e-1
0.420
RAL-THA-f8a0f917-1
0.416
JOH-UNI-04a01eac-1
0.412
EDJ-MED-e4b030d8-4
0.411
JAN-GHE-f4ca5a00-6
0.406
ANT-OPE-66a89c65-2
0.406
EDG-MED-fe7487f8-11
0.404
EDG-MED-fe7487f8-5
0.400
JAG-UCB-c61058a9-32
0.398
RAL-THA-5ed3c24e-2
0.394
EDG-MED-fe7487f8-10
0.392
RAL-THA-f8a0f917-3
0.390
MIK-NEW-7f99bfc4-1
0.390
JAG-UCB-c61058a9-19
0.386
RAL-THA-b74298ba-1
0.382
RAL-THA-05e671eb-19
0.378
EDJ-MED-e4b030d8-7
0.378
DAR-DIA-6a508060-4
0.378
MAT-POS-43fe65f4-1
0.378
LAU-MED-88a3970a-3
0.376
LAU-MED-88a3970a-4
0.376
NAU-LAT-8502cac5-11
0.375
NAU-LAT-8502cac5-3
0.375
MAT-POS-5369c344-5
0.372
ANT-OPE-7b52af4b-1
0.370
RAL-THA-b74298ba-2
0.364
EDG-MED-fe7487f8-2
0.364
EDG-MED-4b32601a-1
0.364
EDJ-MED-fb79a796-2
0.363
NAU-LAT-8502cac5-8
0.363
MAT-POS-5369c344-4
0.362
DAR-DIA-0587064e-12
0.362
RAL-THA-b74298ba-3
0.362
EDG-MED-fe7487f8-9
0.362
MAT-POS-5369c344-7
0.361
KAD-UNI-877d7bed-4
0.360
DAR-DIA-0587064e-15
0.359
MAT-POS-5369c344-1
0.359
LAU-MED-88a3970a-1
0.359
LAU-MED-88a3970a-2
0.359
FRA-DIA-b66f7109-3
0.358
JAN-GHE-299e5c7e-4
0.357