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PUBCHEM-ZINC03165524

 MMsINC code: MMs03004157
Type: Neutral
Formula: C5H10O3
SMILES:   O1CCOC1OCC
InChI:   InChI=1/C5H10O3/c1-2-6-5-7-3-4-8-5/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.50928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.069  SlogP: 0.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123399  Sterimol/B1: 2.99764  Sterimol/B2: 3.04905  Sterimol/B3: 3.1797
  Sterimol/B4: 3.32177  Sterimol/L: 9.54251 
 
 Surface and Volume Properties
  Accessible surface: 298.229  Positive charged surface: 243.785  Negative charged surface: 54.4439  Volume: 116.75
  Hydrophobic surface: 232.253  Hydrophilic surface: 65.976
 
 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.