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PUBCHEM-ZINC05158581

 MMsINC code: MMs03214774
Type: Neutral
Formula: C15H22O
SMILES:   o1cc(cc1)CC\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+

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Potential Energy
Epot(MMFF94)=45.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -4.85172  SlogP: 4.90487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063378  Sterimol/B1: 2.29722  Sterimol/B2: 2.89428  Sterimol/B3: 3.99381
  Sterimol/B4: 6.57775  Sterimol/L: 16.4412 
 
 Surface and Volume Properties
  Accessible surface: 513.179  Positive charged surface: 321.199  Negative charged surface: 191.98  Volume: 253.75
  Hydrophobic surface: 475.649  Hydrophilic surface: 37.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.