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IBS-ZINC03881907

 MMsINC code: MMs01871506
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/h7,9H,4,6,8,10H2,1-3,5H3/b12-9+

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Potential Energy
Epot(MMFF94)=52.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.95478  SlogP: 4.2144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752635  Sterimol/B1: 2.46927  Sterimol/B2: 3.21124  Sterimol/B3: 4.12495
  Sterimol/B4: 6.27977  Sterimol/L: 14.3944 
 
 Surface and Volume Properties
  Accessible surface: 491.061  Positive charged surface: 313.091  Negative charged surface: 177.971  Volume: 244.375
  Hydrophobic surface: 396.824  Hydrophilic surface: 94.237
 
 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.