LigandBoxID:D05529

NAME:Podofilox;Podophyllotoxin;Condylox
SMILES: COc1cc(C5c4cc2ococ2cc4C(C3COC(C53)=O)O)cc(c1OC)OC

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D05529

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H22O8 414.410 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
8 4 -0.0418 -9.3375
LOGS LOGP    
-3.6232 2.0253    

Links to the same SMILES compounds

LIGANDBOX C10871 C10874 HTS1610-00126905 HTS1610-00126906 HTS1610-00159713
HTS1610-00159714 KSH2016-00035953 PDB_POD
CHEMBL CHEMBL1330659 CHEMBL21260 CHEMBL24706 CHEMBL273648 CHEMBL282256
CHEMBL283120 CHEMBL310129 CHEMBL61
ZINC ZINC01532026 ZINC02169973 ZINC02572657 ZINC03861806 ZINC03874715
ZINC04098919 ZINC04098920 ZINC04475321 ZINC11682059 ZINC16970298 ZINC22065928
PUBCHEM 10001823 105111 10607 10949711 11047943
11189174 11384429 11892032 12309632 1549055 16757887
21139635 21139636 21144181 3037181 42105884 443013
46937452 4865 5289185 54511257 54511258 56967273
58668020 59477004 59566132 59678040 6560202 6603968
6610290 6713258 6992058 7241904 72435 9810999
9844665


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