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NCID-ZINC02387179

 MMsINC code: MMs02380198
Type: Neutral
Formula: C6H10O6
SMILES:   OC(C(O)C(=O)C=O)C(O)CO
InChI:   InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.85572  SlogP: -3.1706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159583  Sterimol/B1: 2.61663  Sterimol/B2: 3.231  Sterimol/B3: 3.81067
  Sterimol/B4: 3.85596  Sterimol/L: 11.6716 
 
 Surface and Volume Properties
  Accessible surface: 345.219  Positive charged surface: 209.39  Negative charged surface: 135.829  Volume: 148.25
  Hydrophobic surface: 84.6555  Hydrophilic surface: 260.5635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.