LigandBoxID:D08284

SMILES: NCC(c1ccc(c(c1)O)O)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D08284

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C8H12NO3 170.188 1 6
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -4.2409 -11.8980
LOGS LOGP    
-1.3054 0.6694    

Links to the same SMILES compounds

LIGANDBOX C00547 D00076 D05206 D09794 HTS1306-01375775
HTS1306-01913281 HTS1306-01932641 PDB_LNR PDB_LT4
CHEMBL CHEMBL1200808 CHEMBL1256902 CHEMBL1257028 CHEMBL1257091 CHEMBL1356607
CHEMBL1369883 CHEMBL1434513 CHEMBL1437 CHEMBL1734806 CHEMBL18824 CHEMBL432
ZINC ZINC00057623 ZINC00057624
PUBCHEM 10085435 11537018 11672905 11957447 16212513
16218840 165118 168929 18530234 20083463 21120261
21126214 23616108 24847757 25127519 297812 3047796
3810693 43834389 439260 450781 45792107 46241282
49849561 51038525 517292 52943653 53393460 53394726
53394727 53399077 53399078 53447398 54302878 54302879
5813 5814 5923 6398887 6604057 6914092
6921839 6921840 9488 951


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