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PUBCHEM-ZINC05820704

 MMsINC code: MMs03399677
Type: Neutral
Formula: C8H18O
SMILES:   O(CCCCC)CCC
InChI:   InChI=1/C8H18O/c1-3-5-6-8-9-7-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.43548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.82158  SlogP: 2.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376559  Sterimol/B1: 2.20407  Sterimol/B2: 2.37507  Sterimol/B3: 2.37617
  Sterimol/B4: 3.03248  Sterimol/L: 14.585 
 
 Surface and Volume Properties
  Accessible surface: 389.83  Positive charged surface: 314.958  Negative charged surface: 74.8718  Volume: 165.25
  Hydrophobic surface: 337.609  Hydrophilic surface: 52.221
 
 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.