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PUBCHEM-ZINC05766047

 MMsINC code: MMs03379393
Type: Neutral
Formula: C11H14O2
SMILES:   OC1CC(=O)C(C\C=C/C=C)=C1C
InChI:   InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.42024  SlogP: 1.7689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0915221  Sterimol/B1: 1.969  Sterimol/B2: 2.62007  Sterimol/B3: 3.40533
  Sterimol/B4: 6.11728  Sterimol/L: 12.6322 
 
 Surface and Volume Properties
  Accessible surface: 402.768  Positive charged surface: 247.781  Negative charged surface: 154.987  Volume: 190.375
  Hydrophobic surface: 264.938  Hydrophilic surface: 137.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.