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PUBCHEM-ZINC05189301

 MMsINC code: MMs03221931
Type: Neutral
Formula: C15H26O2
SMILES:   O1CC\C=C\CCCCCCCCCCC1=O
InChI:   InChI=1/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h8,10H,1-7,9,11-14H2/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.371 g/mol  logS: -4.42089  SlogP: 4.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125363  Sterimol/B1: 2.56216  Sterimol/B2: 2.63299  Sterimol/B3: 3.38472
  Sterimol/B4: 8.63753  Sterimol/L: 11.7558 
 
 Surface and Volume Properties
  Accessible surface: 475.695  Positive charged surface: 363.478  Negative charged surface: 112.217  Volume: 268.375
  Hydrophobic surface: 423.362  Hydrophilic surface: 52.333
 
 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.