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PUBCHEM-ZINC05768373

 MMsINC code: MMs03380850
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(C(CCC=C(C)C)C)C)C(=O)CC
InChI:   InChI=1/C13H24O2/c1-6-13(14)15-12(5)11(4)9-7-8-10(2)3/h8,11-12H,6-7,9H2,1-5H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -3.11966  SlogP: 3.7106  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646072  Sterimol/B1: 3.06297  Sterimol/B2: 3.73399  Sterimol/B3: 3.8631
  Sterimol/B4: 4.14585  Sterimol/L: 16.5391 
 
 Surface and Volume Properties
  Accessible surface: 498.043  Positive charged surface: 351.635  Negative charged surface: 146.407  Volume: 244.625
  Hydrophobic surface: 401.132  Hydrophilic surface: 96.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.