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PUBCHEM-ZINC05766942

 MMsINC code: MMs03379896
Type: Neutral
Formula: C14H22O
SMILES:   O=C\C(=C/CC1C(CCC=C1C)(C)C)\C
InChI:   InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3/b11-7-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.65247  SlogP: 3.9042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188531  Sterimol/B1: 2.78113  Sterimol/B2: 2.8217  Sterimol/B3: 4.36919
  Sterimol/B4: 6.01124  Sterimol/L: 11.9968 
 
 Surface and Volume Properties
  Accessible surface: 419.963  Positive charged surface: 280.718  Negative charged surface: 139.246  Volume: 232
  Hydrophobic surface: 315.811  Hydrophilic surface: 104.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.