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PUBCHEM-ZINC03870039

 MMsINC code: MMs03079186
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)C(=O)CO)C(O)C
InChI:   InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.56106  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166778  Sterimol/B1: 2.52365  Sterimol/B2: 2.59718  Sterimol/B3: 3.99202
  Sterimol/B4: 4.3683  Sterimol/L: 11.1981 
 
 Surface and Volume Properties
  Accessible surface: 341.291  Positive charged surface: 224.861  Negative charged surface: 116.43  Volume: 147.625
  Hydrophobic surface: 125.523  Hydrophilic surface: 215.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.