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NCID-ZINC05203063

 MMsINC code: MMs02448626
Type: Neutral
Formula: C12H16O8
SMILES:   O1C(C(OC(=O)C)C(OC1(C)C)C=O)C1OC(OC1)=O
InChI:   InChI=1/C12H16O8/c1-6(14)17-9-7(4-13)19-12(2,3)20-10(9)8-5-16-11(15)18-8/h4,7-10H,5H2,1-3H3/t7-,8+,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.252 g/mol  logS: -1.81695  SlogP: 0.1725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21703  Sterimol/B1: 3.49375  Sterimol/B2: 3.73733  Sterimol/B3: 4.91493
  Sterimol/B4: 6.4577  Sterimol/L: 12.3137 
 
 Surface and Volume Properties
  Accessible surface: 472.035  Positive charged surface: 281.637  Negative charged surface: 190.398  Volume: 243.625
  Hydrophobic surface: 261.209  Hydrophilic surface: 210.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.