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PUBCHEM-ZINC05358408

 MMsINC code: MMs03247775
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(=O)CCCCC\C=C\C(C)C)C
InChI:   InChI=1/C12H22O2/c1-11(2)9-7-5-4-6-8-10-12(13)14-3/h7,9,11H,4-6,8,10H2,1-3H3/b9-7+

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Potential Energy
Epot(MMFF94)=13.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.79218  SlogP: 3.3221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306475  Sterimol/B1: 2.14819  Sterimol/B2: 2.5585  Sterimol/B3: 3.47841
  Sterimol/B4: 5.33496  Sterimol/L: 17.9958 
 
 Surface and Volume Properties
  Accessible surface: 502.895  Positive charged surface: 398.508  Negative charged surface: 104.387  Volume: 229.625
  Hydrophobic surface: 403.639  Hydrophilic surface: 99.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.