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PUBCHEM-ZINC05133215

 MMsINC code: MMs03208130
Type: Neutral
Formula: C6H8O3
SMILES:   O1C2C1C=CC(O)C2O
InChI:   InChI=1/C6H8O3/c7-3-1-2-4-6(9-4)5(3)8/h1-8H/t3-,4+,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.1316  SlogP: -0.9546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.315524  Sterimol/B1: 2.4672  Sterimol/B2: 2.59183  Sterimol/B3: 3.68378
  Sterimol/B4: 5.33698  Sterimol/L: 8.42804 
 
 Surface and Volume Properties
  Accessible surface: 285.922  Positive charged surface: 197.411  Negative charged surface: 88.5108  Volume: 117.375
  Hydrophobic surface: 164.257  Hydrophilic surface: 121.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.