LigandBoxID:D00752

NAME:Mycophenolate mofetil;Cellcept
SMILES: COc2c(c3COC(c3c(c2CC=C(CCC(OCCN1CCOCC1)=O)C)O)=O)C

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00752

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H32NO7 434.509 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
7 0 -4.4900 -10.8310
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.310536003E+01 0.961665213E-01 + 1.4915

Links to the same SMILES compounds

LIGANDBOX 00109865 C07908 D05094
CHEMBL CHEMBL1200955 CHEMBL1456
ZINC ZINC21297660 ZINC22064264
PUBCHEM 10455632 11585978 25207697 25232953 25232955
25232956 25241480 25241481 25241486 4271 45039975
5281078 53363759 5353799 6441022 6474989 6479686
9918263 9918987

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