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NCID-ZINC05840910

 MMsINC code: MMs02505573
Type: Neutral
Formula: C12H20O6
SMILES:   O1C(C(O)C2OC(OC2)(C)C)C(OC1(C)C)C=O
InChI:   InChI=1/C12H20O6/c1-11(2)15-6-8(17-11)9(14)10-7(5-13)16-12(3,4)18-10/h5,7-10,14H,6H2,1-4H3/t7-,8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.286 g/mol  logS: -1.70955  SlogP: 0.2178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155494  Sterimol/B1: 2.36428  Sterimol/B2: 3.16452  Sterimol/B3: 4.04733
  Sterimol/B4: 6.62394  Sterimol/L: 12.9649 
 
 Surface and Volume Properties
  Accessible surface: 475.843  Positive charged surface: 331.055  Negative charged surface: 144.788  Volume: 243.25
  Hydrophobic surface: 292.892  Hydrophilic surface: 182.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.