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PUBCHEM-ZINC02038051

 MMsINC code: MMs02862390
Type: Neutral
Formula: C8H18O2
SMILES:   O(CCCCO)CCCC
InChI:   InChI=1/C8H18O2/c1-2-3-7-10-8-5-4-6-9/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.05094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.97838  SlogP: 1.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327799  Sterimol/B1: 2.11416  Sterimol/B2: 2.37585  Sterimol/B3: 2.37613
  Sterimol/B4: 3.15585  Sterimol/L: 15.5326 
 
 Surface and Volume Properties
  Accessible surface: 404.178  Positive charged surface: 336.706  Negative charged surface: 67.472  Volume: 171.875
  Hydrophobic surface: 323.235  Hydrophilic surface: 80.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.