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PUBCHEM-ZINC02172227

 MMsINC code: MMs02880569
Type: Neutral
Formula: C6H14O2
SMILES:   O(CCCC(O)C)C
InChI:   InChI=1/C6H14O2/c1-6(7)4-3-5-8-2/h6-7H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.26139  SlogP: 0.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629082  Sterimol/B1: 2.36734  Sterimol/B2: 2.63837  Sterimol/B3: 2.83034
  Sterimol/B4: 3.91485  Sterimol/L: 12.0465 
 
 Surface and Volume Properties
  Accessible surface: 335.668  Positive charged surface: 282.96  Negative charged surface: 52.708  Volume: 135
  Hydrophobic surface: 260.868  Hydrophilic surface: 74.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.