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PUBCHEM-ZINC04978399

 MMsINC code: MMs03187339
Type: Neutral
Formula: C8H16O4
SMILES:   O(C(=O)C)CCCOCCOC
InChI:   InChI=1/C8H16O4/c1-8(9)12-5-3-4-11-7-6-10-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -0.49312  SlogP: 0.6026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297847  Sterimol/B1: 2.75535  Sterimol/B2: 2.79388  Sterimol/B3: 2.80722
  Sterimol/B4: 4.4905  Sterimol/L: 15.7127 
 
 Surface and Volume Properties
  Accessible surface: 444.286  Positive charged surface: 362.982  Negative charged surface: 81.3037  Volume: 180.875
  Hydrophobic surface: 381.705  Hydrophilic surface: 62.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.