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PUBCHEM-ZINC05824772

 MMsINC code: MMs03402115
Type: Neutral
Formula: C13H20O
SMILES:   O=C(\C=C\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9-

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Potential Energy
Epot(MMFF94)=41.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -4.07286  SlogP: 3.8243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0931382  Sterimol/B1: 2.36616  Sterimol/B2: 2.94602  Sterimol/B3: 4.34869
  Sterimol/B4: 7.53394  Sterimol/L: 13.2049 
 
 Surface and Volume Properties
  Accessible surface: 469.209  Positive charged surface: 294.523  Negative charged surface: 174.687  Volume: 227.25
  Hydrophobic surface: 417.56  Hydrophilic surface: 51.649
 
 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.