LigandBoxID:D01976

SMILES: OCC(c1ccccc1)C(OC2CC3N(C(C4OC43)C2)(C)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01976

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H24NO4 318.393 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 5 -4.0547 -12.1080
LOGS LOGP    
$$$$ -5.3945    

Links to the same SMILES compounds

LIGANDBOX D00715 HTS1306-02770985
CHEMBL CHEMBL107979 CHEMBL1201024 CHEMBL1201268 CHEMBL1354199 CHEMBL1437890
CHEMBL1489911 CHEMBL1506225 CHEMBL1594173 CHEMBL1718056 CHEMBL1881504 CHEMBL293927
CHEMBL376897 CHEMBL425686
ZINC ZINC00525860 ZINC02034193 ZINC13125932 ZINC13298341
PUBCHEM 11957694 11957698 11961299 12906333 13728710
1403501 16219984 16490830 16757568 16757702 197965
22480 22870846 23653585 23653586 23724781 23724782
23724825 23786477 24797753 24840747 24847384 24847385
3040623 3246244 4120 42633893 441342 441343
44144392 44144402 44555477 44630477 44630478 44659910
45039711 46782141 46917247 49800046 49800047 49868149
50898100 50918895 50919088 53320669 5351843 5459110
56841566 56846452 5702083 5702084 6398657 6546298
656632 656633 657297 6604166 71183 9072
9073 933136 9818407 9818408 9821213


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