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PUBCHEM-ZINC02516870

 MMsINC code: MMs02891525
Type: Neutral
Formula: C8H12O5
SMILES:   O1CCOCCOC(=O)CCC1=O
InChI:   InChI=1/C8H12O5/c9-7-1-2-8(10)13-6-4-11-3-5-12-7/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -0.4622  SlogP: -0.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145643  Sterimol/B1: 2.27016  Sterimol/B2: 3.67489  Sterimol/B3: 3.98564
  Sterimol/B4: 4.75653  Sterimol/L: 9.85155 
 
 Surface and Volume Properties
  Accessible surface: 349.122  Positive charged surface: 245.916  Negative charged surface: 103.206  Volume: 166.375
  Hydrophobic surface: 240.423  Hydrophilic surface: 108.699
 
 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.