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PUBCHEM-ZINC05132616

 MMsINC code: MMs03207569
Type: Neutral
Formula: C13H22O
SMILES:   O=C/C(=C\C)/CCCCCCCC=C
InChI:   InChI=1/C13H22O/c1-3-5-6-7-8-9-10-11-13(4-2)12-14/h3-4,12H,1,5-11H2,2H3/b13-4-

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Potential Energy
Epot(MMFF94)=17.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -4.23583  SlogP: 4.0483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450558  Sterimol/B1: 2.45299  Sterimol/B2: 2.55872  Sterimol/B3: 3.70571
  Sterimol/B4: 5.12327  Sterimol/L: 17.3703 
 
 Surface and Volume Properties
  Accessible surface: 494.909  Positive charged surface: 348.334  Negative charged surface: 146.575  Volume: 233.625
  Hydrophobic surface: 377.848  Hydrophilic surface: 117.061
 
 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.