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PUBCHEM-ZINC05132182

 MMsINC code: MMs03207143
Type: Neutral
Formula: C14H24O2
SMILES:   OC(CCCC\C=C(\CC(=O)C)/C)(C=C)C
InChI:   InChI=1/C14H24O2/c1-5-14(4,16)10-8-6-7-9-12(2)11-13(3)15/h5,9,16H,1,6-8,10-11H2,2-4H3/b12-9-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=49.7916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -2.69587  SlogP: 3.4092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0603404  Sterimol/B1: 2.23705  Sterimol/B2: 2.8095  Sterimol/B3: 3.72026
  Sterimol/B4: 6.66964  Sterimol/L: 15.3426 
 
 Surface and Volume Properties
  Accessible surface: 513.337  Positive charged surface: 351.767  Negative charged surface: 161.569  Volume: 255.5
  Hydrophobic surface: 384.552  Hydrophilic surface: 128.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.