LigandBoxID:D02342

NAME:Bisoprolol
SMILES: CC(NCC(COc1ccc(cc1)COCCOC(C)C)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D02342

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H32NO4 326.457 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 -3.9796 -11.7652
LOGS LOGP    
-2.6106 2.4086    

Links to the same SMILES compounds

LIGANDBOX C06852 D00634 HTS1610-00125957 HTS1610-00125958 HTS1610-00125959
HTS1610-00125960 HTS1610-07159482 HTS1610-07159483
CHEMBL CHEMBL1200708 CHEMBL1472989 CHEMBL1527815 CHEMBL1628429 CHEMBL645
ZINC ZINC01530569 ZINC01530570
PUBCHEM 10892731 16220206 2405 24847775 24848204
25137873 36688099 36688100 44153906 45588100 46780839
51353522 5281064 53394791 54392931 54589427 62955
6604464 6850796 6917733 9843266


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