LigandBoxID:D01122

NAME:Ibuprofen piconol;Staderm
SMILES: CC(Cc2ccc(C(C(OCc1ccccn1)=O)C)cc2)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01122

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C19H23NO2 297.398 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 0.0953 -9.7132
LOGS LOGP    
-4.6690 4.4591    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00353663 HTS1610-00353664
ZINC ZINC00000380 ZINC01851415
PUBCHEM 20507129 3673


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