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PUBCHEM-ZINC05735362

 MMsINC code: MMs03365342
Type: Neutral
Formula: C7H14O6
SMILES:   OC(C(O)C(O)C=O)C(O)C(O)C
InChI:   InChI=1/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h2-7,9-13H,1H3/t3-,4+,5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.183 g/mol  logS: 1.0624  SlogP: -2.9903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877722  Sterimol/B1: 2.5235  Sterimol/B2: 3.2087  Sterimol/B3: 3.36398
  Sterimol/B4: 3.74035  Sterimol/L: 12.4114 
 
 Surface and Volume Properties
  Accessible surface: 370.097  Positive charged surface: 255.946  Negative charged surface: 114.151  Volume: 171.625
  Hydrophobic surface: 129.877  Hydrophilic surface: 240.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.