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PUBCHEM-ZINC06482891

 MMsINC code: MMs03759266
Type: Neutral
Formula: C13H24O3
SMILES:   O(CCCCCCCCC\C=C\C(O)=O)C
InChI:   InChI=1/C13H24O3/c1-16-12-10-8-6-4-2-3-5-7-9-11-13(14)15/h9,11H,2-8,10,12H2,1H3,(H,14,15)/b11-9+

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Potential Energy
Epot(MMFF94)=7.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -3.40985  SlogP: 3.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229843  Sterimol/B1: 2.77744  Sterimol/B2: 2.93318  Sterimol/B3: 3.01067
  Sterimol/B4: 3.12054  Sterimol/L: 21.1941 
 
 Surface and Volume Properties
  Accessible surface: 547.887  Positive charged surface: 432.271  Negative charged surface: 115.616  Volume: 255.125
  Hydrophobic surface: 422.943  Hydrophilic surface: 124.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03759267
PUBCHEM-ZINC06482891