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PUBCHEM-ZINC05158138

 MMsINC code: MMs03214458
Type: Neutral
Formula: C12H18O2
SMILES:   O(C(C=C)(C\C=C\C(C)=C)C)C(=O)C
InChI:   InChI=1/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6-8H,1-2,9H2,3-5H3/b8-7+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -2.98423  SlogP: 3.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144136  Sterimol/B1: 2.55218  Sterimol/B2: 3.17358  Sterimol/B3: 4.77225
  Sterimol/B4: 6.1486  Sterimol/L: 12.5059 
 
 Surface and Volume Properties
  Accessible surface: 440.497  Positive charged surface: 273.58  Negative charged surface: 166.917  Volume: 215
  Hydrophobic surface: 332.723  Hydrophilic surface: 107.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.