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PUBCHEM-ZINC02023909

 MMsINC code: MMs02857449
Type: Neutral
Formula: C6H14O2
SMILES:   O(C(CCOC)C)C
InChI:   InChI=1/C6H14O2/c1-6(8-3)4-5-7-2/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.4048  SlogP: 1.0578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777378  Sterimol/B1: 2.33374  Sterimol/B2: 2.68119  Sterimol/B3: 2.74442
  Sterimol/B4: 5.47261  Sterimol/L: 10.8134 
 
 Surface and Volume Properties
  Accessible surface: 335.35  Positive charged surface: 294.052  Negative charged surface: 41.2973  Volume: 136.875
  Hydrophobic surface: 298.385  Hydrophilic surface: 36.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.