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PUBCHEM-ZINC05158614

 MMsINC code: MMs03214793
Type: Neutral
Formula: C13H22O
SMILES:   OC(\C=C(/CCC=C(C)C)\C)CC=C
InChI:   InChI=1/C13H22O/c1-5-7-13(14)10-12(4)9-6-8-11(2)3/h5,8,10,13-14H,1,6-7,9H2,2-4H3/b12-10+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.09049  SlogP: 3.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604147  Sterimol/B1: 2.21374  Sterimol/B2: 2.47572  Sterimol/B3: 4.01056
  Sterimol/B4: 6.10382  Sterimol/L: 16.0576 
 
 Surface and Volume Properties
  Accessible surface: 487.813  Positive charged surface: 320.773  Negative charged surface: 167.039  Volume: 236
  Hydrophobic surface: 377.507  Hydrophilic surface: 110.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.