LigandBoxID:D00625

SMILES: OCCN1CC(C(C(C1CO)O)O)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00625

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C8H18NO5 208.234 1 6
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 5 -4.1943 -14.7311
LOGS LOGP    
1.7397 -2.3942    

Links to the same SMILES compounds

LIGANDBOX C07708 HTS1306-03039958 HTS1306-03897334 PDB_MIG
CHEMBL CHEMBL1527329 CHEMBL1561
ZINC ZINC03831131 ZINC03831132 ZINC03831133 ZINC03831134 ZINC04097426
ZINC04165550 ZINC04165583 ZINC04165606 ZINC11592756 ZINC39937314 ZINC44168948
PUBCHEM 12766463 23622608 40467205 40467206 40467207
40467208 40473182 40477190 40477191 42052022 42052023
441314 45039933 49759862 51397098 51397099 51397100
51400349 51400354 51400355 51577 57369304 57560749
6710690 9794283


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