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PUBCHEM-ZINC06020871

 MMsINC code: MMs03496052
Type: Neutral
Formula: C13H28O5
SMILES:   O(C(C)(C)C)C(COCCOCCOCCO)C
InChI:   InChI=1/C13H28O5/c1-12(18-13(2,3)4)11-17-10-9-16-8-7-15-6-5-14/h12,14H,5-11H2,1-4H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.362 g/mol  logS: -1.2674  SlogP: 1.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119408  Sterimol/B1: 2.23799  Sterimol/B2: 3.11778  Sterimol/B3: 4.70002
  Sterimol/B4: 7.03834  Sterimol/L: 14.4036 
 
 Surface and Volume Properties
  Accessible surface: 588.952  Positive charged surface: 489.077  Negative charged surface: 99.8749  Volume: 281
  Hydrophobic surface: 456.144  Hydrophilic surface: 132.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.