LigandBoxID:D00644

NAME:Esmolol hydrochloride;Brevibloc
SMILES: COC(CCc1ccc(cc1)OCC(CNC(C)C)O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00644

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H26NO4 296.387 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 -4.0654 -11.4768
LOGS LOGP    
-2.8383 2.9066    

Links to the same SMILES compounds

LIGANDBOX C06980 D07916
CHEMBL CHEMBL1201115 CHEMBL768
ZINC ZINC00000257 ZINC00896523
PUBCHEM 104769 25271655 25271656 28125475 28125476
44631989 45114219 46878362 57515992 59768


[Back to top page]