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PUBCHEM-ZINC04528636

 MMsINC code: MMs03128780
Type: Neutral
Formula: C6H14O2
SMILES:   OC(CCCCO)C
InChI:   InChI=1/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.73629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.11798  SlogP: 0.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708557  Sterimol/B1: 2.40287  Sterimol/B2: 2.6867  Sterimol/B3: 2.77741
  Sterimol/B4: 3.86561  Sterimol/L: 11.9166 
 
 Surface and Volume Properties
  Accessible surface: 331.938  Positive charged surface: 264.37  Negative charged surface: 67.5681  Volume: 132.125
  Hydrophobic surface: 212.66  Hydrophilic surface: 119.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.