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PUBCHEM-ZINC05134815

 MMsINC code: MMs03209788
Type: Neutral
Formula: C7H12O6
SMILES:   O1COC(C(O)C=O)C1C(O)CO
InChI:   InChI=1/C7H12O6/c8-1-4(10)6-7(5(11)2-9)13-3-12-6/h1,4-7,9-11H,2-3H2/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.84491  SlogP: -2.3591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206455  Sterimol/B1: 2.08974  Sterimol/B2: 2.97815  Sterimol/B3: 3.52054
  Sterimol/B4: 5.98069  Sterimol/L: 10.8179 
 
 Surface and Volume Properties
  Accessible surface: 358.961  Positive charged surface: 271.439  Negative charged surface: 87.5216  Volume: 162.125
  Hydrophobic surface: 148.385  Hydrophilic surface: 210.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.