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PUBCHEM-ZINC06491721

 MMsINC code: MMs03765345
Type: Neutral
Formula: C8H18O4
SMILES:   O(C(CCOCCO)C)CCO
InChI:   InChI=1/C8H18O4/c1-8(12-7-4-10)2-5-11-6-3-9/h8-10H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.228 g/mol  logS: 0.00028  SlogP: -0.2172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058712  Sterimol/B1: 2.37529  Sterimol/B2: 2.61109  Sterimol/B3: 3.18364
  Sterimol/B4: 7.34263  Sterimol/L: 13.1628 
 
 Surface and Volume Properties
  Accessible surface: 433.669  Positive charged surface: 364.718  Negative charged surface: 68.9511  Volume: 186.375
  Hydrophobic surface: 302.668  Hydrophilic surface: 131.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.