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PUBCHEM-ZINC05768009

 MMsINC code: MMs03380540
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C=C\C=C(/CCC=C(C)C)\C)CC
InChI:   InChI=1/C14H22O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10-

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Potential Energy
Epot(MMFF94)=41.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.27463  SlogP: 4.2144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0471303  Sterimol/B1: 2.79195  Sterimol/B2: 3.17597  Sterimol/B3: 3.20103
  Sterimol/B4: 7.29479  Sterimol/L: 15.0365 
 
 Surface and Volume Properties
  Accessible surface: 509.58  Positive charged surface: 333.698  Negative charged surface: 175.882  Volume: 245.375
  Hydrophobic surface: 438.814  Hydrophilic surface: 70.766
 
 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.