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NCID-ZINC05840885

 MMsINC code: MMs02505568
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)=84.9453 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: 0.226085  Sterimol/B1: 2.44502  Sterimol/B2: 3.63834  Sterimol/B3: 5.00681
  Sterimol/B4: 5.34148  Sterimol/L: 11.4545 
 
 Surface and Volume Properties
  Accessible surface: 460.938  Positive charged surface: 327.438  Negative charged surface: 133.5  Volume: 242.125
  Hydrophobic surface: 300.46  Hydrophilic surface: 160.478
 
 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.