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PUBCHEM-ZINC02041050

 MMsINC code: MMs02863017
Type: Neutral
Formula: C8H18O4
SMILES:   O(CCOCCO)CCOCC
InChI:   InChI=1/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.228 g/mol  logS: -0.14313  SlogP: 0.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115494  Sterimol/B1: 2.21116  Sterimol/B2: 2.50873  Sterimol/B3: 4.37795
  Sterimol/B4: 5.54904  Sterimol/L: 13.3226 
 
 Surface and Volume Properties
  Accessible surface: 457.831  Positive charged surface: 402.683  Negative charged surface: 55.148  Volume: 186.25
  Hydrophobic surface: 370.361  Hydrophilic surface: 87.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.