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NCID-ZINC01532049

 MMsINC code: MMs02218854
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)C(=O)CO)C(O)CO
InChI:   InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=62.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.09081  SlogP: -3.3772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139966  Sterimol/B1: 2.55661  Sterimol/B2: 2.6977  Sterimol/B3: 3.97466
  Sterimol/B4: 4.30831  Sterimol/L: 12.0105 
 
 Surface and Volume Properties
  Accessible surface: 355.551  Positive charged surface: 240.122  Negative charged surface: 115.429  Volume: 154
  Hydrophobic surface: 109.612  Hydrophilic surface: 245.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.