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PUBCHEM-ZINC05113550

 MMsINC code: MMs03201791
Type: Neutral
Formula: C8H18O4
SMILES:   O(CCCO)CCOCCCO
InChI:   InChI=1/C8H18O4/c9-3-1-5-11-7-8-12-6-2-4-10/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.228 g/mol  logS: 0.12572  SlogP: -0.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369621  Sterimol/B1: 2.57247  Sterimol/B2: 3.0456  Sterimol/B3: 3.32304
  Sterimol/B4: 4.87476  Sterimol/L: 15.4156 
 
 Surface and Volume Properties
  Accessible surface: 447.858  Positive charged surface: 383.078  Negative charged surface: 64.7805  Volume: 186
  Hydrophobic surface: 329.7  Hydrophilic surface: 118.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.