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PUBCHEM-ZINC01531006

 MMsINC code: MMs02813406
Type: Neutral
Formula: C7H14O8
SMILES:   OC(C(O)C(O)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=90.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.181 g/mol  logS: 1.62886  SlogP: -4.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109332  Sterimol/B1: 2.61089  Sterimol/B2: 3.14698  Sterimol/B3: 3.22631
  Sterimol/B4: 3.71255  Sterimol/L: 13.2338 
 
 Surface and Volume Properties
  Accessible surface: 392.8  Positive charged surface: 255.257  Negative charged surface: 137.543  Volume: 182
  Hydrophobic surface: 103.781  Hydrophilic surface: 289.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02813407
PUBCHEM-ZINC01531006