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CHEMBRIDGE-ZINC03954496

 MMsINC code: MMs00757816
Type: Neutral
Formula: C12H18O2
SMILES:   OC(=O)\C=C\C=1C(CCCC=1C)(C)C
InChI:   InChI=1/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14)/b7-6+

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Potential Energy
Epot(MMFF94)=39.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -3.53847  SlogP: 3.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190219  Sterimol/B1: 2.43943  Sterimol/B2: 3.06015  Sterimol/B3: 4.04554
  Sterimol/B4: 6.5969  Sterimol/L: 11.8775 
 
 Surface and Volume Properties
  Accessible surface: 404.961  Positive charged surface: 270.833  Negative charged surface: 134.129  Volume: 207.625
  Hydrophobic surface: 270.876  Hydrophilic surface: 134.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00757817
CHEMBRIDGE-ZINC03954496