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PUBCHEM-ZINC02512222

 MMsINC code: MMs02891077
Type: Neutral
Formula: C5H12O2
SMILES:   O(CCCOC)C
InChI:   InChI=1/C5H12O2/c1-6-4-3-5-7-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.07759  SlogP: 0.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556395  Sterimol/B1: 2.20906  Sterimol/B2: 2.37531  Sterimol/B3: 2.37579
  Sterimol/B4: 2.9035  Sterimol/L: 11.9334 
 
 Surface and Volume Properties
  Accessible surface: 315.936  Positive charged surface: 290.657  Negative charged surface: 25.2794  Volume: 120
  Hydrophobic surface: 296.573  Hydrophilic surface: 19.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.