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PUBCHEM-ZINC00401253

 MMsINC code: MMs02675723
Type: Neutral
Formula: C12H20O6
SMILES:   O(C)C1CC(CC(OC)C1C(OC)=O)C(=O)CO
InChI:   InChI=1/C12H20O6/c1-16-9-4-7(8(14)6-13)5-10(17-2)11(9)12(15)18-3/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.2243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.286 g/mol  logS: -0.47814  SlogP: -0.223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120747  Sterimol/B1: 1.99889  Sterimol/B2: 2.56753  Sterimol/B3: 4.70427
  Sterimol/B4: 8.62525  Sterimol/L: 14.316 
 
 Surface and Volume Properties
  Accessible surface: 484.921  Positive charged surface: 407.082  Negative charged surface: 77.8395  Volume: 246.125
  Hydrophobic surface: 370.052  Hydrophilic surface: 114.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.