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PUBCHEM-ZINC06591256

 MMsINC code: MMs03810272
Type: Neutral
Formula: C9H16O6
SMILES:   O1C(C(O)C(OC)=O)C(OC1(C)C)CO
InChI:   InChI=1/C9H16O6/c1-9(2)14-5(4-10)7(15-9)6(11)8(12)13-3/h5-7,10-11H,4H2,1-3H3/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=77.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: -0.73813  SlogP: -0.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197748  Sterimol/B1: 2.33088  Sterimol/B2: 2.44844  Sterimol/B3: 4.54548
  Sterimol/B4: 7.23975  Sterimol/L: 11.2187 
 
 Surface and Volume Properties
  Accessible surface: 422.718  Positive charged surface: 311.241  Negative charged surface: 111.477  Volume: 199.25
  Hydrophobic surface: 254.427  Hydrophilic surface: 168.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.