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PUBCHEM-ZINC05820322

 MMsINC code: MMs03399323
Type: Neutral
Formula: C8H18O
SMILES:   O(CCCCCC)CC
InChI:   InChI=1/C8H18O/c1-3-5-6-7-8-9-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.13503  SlogP: 2.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03879  Sterimol/B1: 2.3149  Sterimol/B2: 2.375  Sterimol/B3: 2.37582
  Sterimol/B4: 2.99644  Sterimol/L: 14.6134 
 
 Surface and Volume Properties
  Accessible surface: 390.254  Positive charged surface: 317.713  Negative charged surface: 72.5407  Volume: 165.125
  Hydrophobic surface: 336.056  Hydrophilic surface: 54.198
 
 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.