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NCID-ZINC04523236

 MMsINC code: MMs02389725
Type: Neutral
Formula: C7H14O6
SMILES:   O(C(C(O)C(O)CO)C(O)C=O)C
InChI:   InChI=1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=72.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.183 g/mol  logS: 1.04443  SlogP: -2.7247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19049  Sterimol/B1: 2.08444  Sterimol/B2: 3.30547  Sterimol/B3: 3.80182
  Sterimol/B4: 6.53456  Sterimol/L: 11.0434 
 
 Surface and Volume Properties
  Accessible surface: 375.2  Positive charged surface: 275.883  Negative charged surface: 99.3175  Volume: 171.75
  Hydrophobic surface: 162.754  Hydrophilic surface: 212.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.