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PUBCHEM-ZINC05509933

 MMsINC code: MMs03291601
Type: Neutral
Formula: C16H32O
SMILES:   OCCCCCCCCCC\C=C\CCCC
InChI:   InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.21182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.431 g/mol  logS: -6.07742  SlogP: 5.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196037  Sterimol/B1: 2.23901  Sterimol/B2: 2.67671  Sterimol/B3: 3.2536
  Sterimol/B4: 6.68761  Sterimol/L: 22.5074 
 
 Surface and Volume Properties
  Accessible surface: 622.446  Positive charged surface: 504.438  Negative charged surface: 118.007  Volume: 298.25
  Hydrophobic surface: 527.268  Hydrophilic surface: 95.178
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.