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PUBCHEM-ZINC05158509

 MMsINC code: MMs03214750
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C(=C/C=C(\CCC=C(C)C)/C)\C)C
InChI:   InChI=1/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10-

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Potential Energy
Epot(MMFF94)=50.0892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.08981  SlogP: 4.2144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635417  Sterimol/B1: 2.4658  Sterimol/B2: 3.21997  Sterimol/B3: 4.67097
  Sterimol/B4: 6.80219  Sterimol/L: 14.6301 
 
 Surface and Volume Properties
  Accessible surface: 496.88  Positive charged surface: 312.26  Negative charged surface: 184.62  Volume: 245.75
  Hydrophobic surface: 445.85  Hydrophilic surface: 51.03
 
 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.