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PUBCHEM-ZINC05766026

 MMsINC code: MMs03379380
Type: Neutral
Formula: C10H14O2
SMILES:   OC1C(C)=C(C)C(=O)C(C)=C1C
InChI:   InChI=1/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h9,11H,1-4H3

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Potential Energy
Epot(MMFF94)=28.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -0.94763  SlogP: 1.6028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944382  Sterimol/B1: 2.47337  Sterimol/B2: 2.54069  Sterimol/B3: 3.42624
  Sterimol/B4: 5.7307  Sterimol/L: 9.72848 
 
 Surface and Volume Properties
  Accessible surface: 358.49  Positive charged surface: 221.991  Negative charged surface: 136.499  Volume: 172.875
  Hydrophobic surface: 279.39  Hydrophilic surface: 79.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.