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PUBCHEM-ZINC05859046

 MMsINC code: MMs03421365
Type: Neutral
Formula: C7H16O3
SMILES:   O(CC(O)C)CCOCC
InChI:   InChI=1/C7H16O3/c1-3-9-4-5-10-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.3277  SlogP: 0.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581703  Sterimol/B1: 2.26652  Sterimol/B2: 2.74742  Sterimol/B3: 3.24912
  Sterimol/B4: 5.40545  Sterimol/L: 12.8248 
 
 Surface and Volume Properties
  Accessible surface: 396.921  Positive charged surface: 321.212  Negative charged surface: 75.7092  Volume: 160.375
  Hydrophobic surface: 295.099  Hydrophilic surface: 101.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.