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PUBCHEM-ZINC05113269

 MMsINC code: MMs03201600
Type: Neutral
Formula: C8H18O4
SMILES:   O(CCCCOCCO)CCO
InChI:   InChI=1/C8H18O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7275 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: 0.0345788  Sterimol/B1: 2.37503  Sterimol/B2: 2.42259  Sterimol/B3: 3.00115
  Sterimol/B4: 3.20037  Sterimol/L: 15.6976 
 
 Surface and Volume Properties
  Accessible surface: 446.642  Positive charged surface: 388.121  Negative charged surface: 58.521  Volume: 184.625
  Hydrophobic surface: 333.055  Hydrophilic surface: 113.587
 
 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.