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NCID-ZINC01532595

 MMsINC code: MMs02218869
Type: Neutral
Formula: C6H10O6
SMILES:   OC(C(O)C(=O)CO)C(=O)CO
InChI:   InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.55692  SlogP: -3.169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705303  Sterimol/B1: 2.73716  Sterimol/B2: 3.17279  Sterimol/B3: 3.56172
  Sterimol/B4: 3.78564  Sterimol/L: 12.245 
 
 Surface and Volume Properties
  Accessible surface: 343.981  Positive charged surface: 221.397  Negative charged surface: 122.584  Volume: 150.25
  Hydrophobic surface: 102.023  Hydrophilic surface: 241.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.