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PUBCHEM-ZINC05158513

 MMsINC code: MMs03214752
Type: Neutral
Formula: C12H18O
SMILES:   O=C\C=C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C12H18O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h4-5,7-8,10H,6,9H2,1-3H3/b5-4+,12-8+

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Potential Energy
Epot(MMFF94)=35.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.7667  SlogP: 3.4342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524904  Sterimol/B1: 2.46021  Sterimol/B2: 2.49705  Sterimol/B3: 3.76146
  Sterimol/B4: 6.19095  Sterimol/L: 14.7117 
 
 Surface and Volume Properties
  Accessible surface: 446.934  Positive charged surface: 280.593  Negative charged surface: 166.341  Volume: 211.375
  Hydrophobic surface: 360.454  Hydrophilic surface: 86.48
 
 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.