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PUBCHEM-ZINC04521454

 MMsINC code: MMs03127804
Type: Neutral
Formula: C8H18O3
SMILES:   O(CC(OC)C)CC(OC)C
InChI:   InChI=1/C8H18O3/c1-7(9-3)5-11-6-8(2)10-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.67288  SlogP: 1.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151744  Sterimol/B1: 2.23128  Sterimol/B2: 2.39616  Sterimol/B3: 4.01209
  Sterimol/B4: 5.56519  Sterimol/L: 12.1755 
 
 Surface and Volume Properties
  Accessible surface: 406.913  Positive charged surface: 354.855  Negative charged surface: 52.0574  Volume: 181.25
  Hydrophobic surface: 354.855  Hydrophilic surface: 52.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.