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PUBCHEM-ZINC04543969

 MMsINC code: MMs03131633
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)CO)CC(O)C=O
InChI:   InChI=1/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=42.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.9853  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116765  Sterimol/B1: 2.3713  Sterimol/B2: 3.45622  Sterimol/B3: 3.46157
  Sterimol/B4: 3.62004  Sterimol/L: 12.1226 
 
 Surface and Volume Properties
  Accessible surface: 346.623  Positive charged surface: 242.892  Negative charged surface: 103.731  Volume: 148.125
  Hydrophobic surface: 118.78  Hydrophilic surface: 227.843
 
 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.