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PUBCHEM-ZINC05132822

 MMsINC code: MMs03207771
Type: Neutral
Formula: C14H24O
SMILES:   OCCCCCCCCC#CC\C=C\C
InChI:   InChI=1/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,15H,4,7-14H2,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -4.62493  SlogP: 3.67901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188753  Sterimol/B1: 2.29753  Sterimol/B2: 2.50863  Sterimol/B3: 3.17557
  Sterimol/B4: 3.91391  Sterimol/L: 20.9599 
 
 Surface and Volume Properties
  Accessible surface: 555.132  Positive charged surface: 428.362  Negative charged surface: 126.771  Volume: 254.25
  Hydrophobic surface: 442.343  Hydrophilic surface: 112.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.