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PUBCHEM-ZINC05133713

 MMsINC code: MMs03208630
Type: Neutral
Formula: C15H26O
SMILES:   O=C1CCCCCC\C=C\CCCCCC1
InChI:   InChI=1/C15H26O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-2H,3-14H2/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -4.22599  SlogP: 4.8065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152954  Sterimol/B1: 2.6338  Sterimol/B2: 3.82039  Sterimol/B3: 4.5098
  Sterimol/B4: 6.08014  Sterimol/L: 10.973 
 
 Surface and Volume Properties
  Accessible surface: 446.717  Positive charged surface: 340.403  Negative charged surface: 106.315  Volume: 257.25
  Hydrophobic surface: 408.385  Hydrophilic surface: 38.332
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.