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PUBCHEM-ZINC02559064

 MMsINC code: MMs02900931
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(=O)CC)CCCCCCCCC=C
InChI:   InChI=1/C13H24O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3H,1,4-12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.87047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -3.99076  SlogP: 3.8563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0200291  Sterimol/B1: 2.74342  Sterimol/B2: 2.80588  Sterimol/B3: 2.81031
  Sterimol/B4: 3.12812  Sterimol/L: 20.5257 
 
 Surface and Volume Properties
  Accessible surface: 542.623  Positive charged surface: 400.379  Negative charged surface: 142.244  Volume: 248.25
  Hydrophobic surface: 430.995  Hydrophilic surface: 111.628
 
 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.