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PUBCHEM-ZINC06030284

 MMsINC code: MMs03502763
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)C=O)(C(O)C)CO
InChI:   InChI=1/C6H12O5/c1-4(9)6(11,3-8)5(10)2-7/h2,4-5,8-11H,3H2,1H3/t4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=58.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.85986  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252398  Sterimol/B1: 2.95811  Sterimol/B2: 3.44133  Sterimol/B3: 3.91244
  Sterimol/B4: 4.20995  Sterimol/L: 9.91625 
 
 Surface and Volume Properties
  Accessible surface: 324.535  Positive charged surface: 224.364  Negative charged surface: 100.171  Volume: 146.375
  Hydrophobic surface: 108.606  Hydrophilic surface: 215.929
 
 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.