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PUBCHEM-ZINC06036686

 MMsINC code: MMs03506580
Type: Neutral
Formula: C8H18O4
SMILES:   O(CC(O)C)CCOCCOC
InChI:   InChI=1/C8H18O4/c1-8(9)7-12-6-5-11-4-3-10-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.228 g/mol  logS: -0.14313  SlogP: 0.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10473  Sterimol/B1: 2.27929  Sterimol/B2: 3.12628  Sterimol/B3: 3.54823
  Sterimol/B4: 6.33649  Sterimol/L: 12.7699 
 
 Surface and Volume Properties
  Accessible surface: 442.243  Positive charged surface: 391.002  Negative charged surface: 51.2407  Volume: 186
  Hydrophobic surface: 359.86  Hydrophilic surface: 82.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.