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PUBCHEM-ZINC02037861

 MMsINC code: MMs02862231
Type: Neutral
Formula: C8H18O2
SMILES:   O(CCCC)CCOCC
InChI:   InChI=1/C8H18O2/c1-3-5-6-10-8-7-9-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.24723  SlogP: 1.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490917  Sterimol/B1: 2.70421  Sterimol/B2: 2.80224  Sterimol/B3: 3.14803
  Sterimol/B4: 5.21025  Sterimol/L: 14.0122 
 
 Surface and Volume Properties
  Accessible surface: 416.087  Positive charged surface: 349.858  Negative charged surface: 66.2287  Volume: 171.75
  Hydrophobic surface: 359.655  Hydrophilic surface: 56.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.