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NCID-ZINC04429016

 MMsINC code: MMs02387183
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)CC=O)C(O)CO
InChI:   InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5+,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 1.30515  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104083  Sterimol/B1: 2.44494  Sterimol/B2: 3.12996  Sterimol/B3: 3.41618
  Sterimol/B4: 3.75732  Sterimol/L: 12.1662 
 
 Surface and Volume Properties
  Accessible surface: 343.56  Positive charged surface: 238.537  Negative charged surface: 105.023  Volume: 146.125
  Hydrophobic surface: 129.278  Hydrophilic surface: 214.282
 
 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.