LigandBoxID:D01413

NAME:Estradiol valerate;Deladumone
SMILES: CCCCC(OC2CCC4C3CCc1cc(ccc1C3CCC42C)O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01413

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H32O3 356.506 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 5 0.4628 -9.2399
LOGS LOGP    
-6.0421 5.6593    

Links to the same SMILES compounds

LIGANDBOX C12859 HTS1610-00127733 HTS1610-00127734 KSH2016-00020924 KSH2016-01629675
CHEMBL CHEMBL1397552 CHEMBL1511 CHEMBL1717063
ZINC ZINC01758853 ZINC03830782 ZINC03830783 ZINC03830784 ZINC03830785
ZINC03881556 ZINC03977999 ZINC03978000 ZINC04544103 ZINC08612734 ZINC11616273
ZINC11616274 ZINC11616275 ZINC11616276 ZINC12656657 ZINC12656664 ZINC43409578
ZINC43736246
PUBCHEM 13791 163332 16395904 1778946 188363
24867260 25422974 25422981 3267 40467165 40467166
40467167 42066827 42066828 42066829 42066830 51398093
57359449 6335845 7060996 9809763 9832004 9852801
9852829 9874560 9895973 9962964


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