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PUBCHEM-ZINC05734040

 MMsINC code: MMs03364623
Type: Neutral
Formula: C13H24O
SMILES:   OC/C(=C(\C(=C/CC)\CC)/CC)/CC
InChI:   InChI=1/C13H24O/c1-5-9-11(6-2)13(8-4)12(7-3)10-14/h9,14H,5-8,10H2,1-4H3/b11-9-,13-12+

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Potential Energy
Epot(MMFF94)=41.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.08598  SlogP: 3.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.600833  Sterimol/B1: 2.31737  Sterimol/B2: 2.49249  Sterimol/B3: 6.22076
  Sterimol/B4: 6.67333  Sterimol/L: 9.81253 
 
 Surface and Volume Properties
  Accessible surface: 433.893  Positive charged surface: 316.705  Negative charged surface: 117.189  Volume: 235.875
  Hydrophobic surface: 297.151  Hydrophilic surface: 136.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.