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PUBCHEM-ZINC05925105

 MMsINC code: MMs03445941
Type: Neutral
Formula: C6H14O2
SMILES:   O(C(CC)C)CCO
InChI:   InChI=1/C6H14O2/c1-3-6(2)8-5-4-7/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)=18.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.38683  SlogP: 0.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15551  Sterimol/B1: 1.98661  Sterimol/B2: 2.97629  Sterimol/B3: 3.07146
  Sterimol/B4: 5.66314  Sterimol/L: 9.67085 
 
 Surface and Volume Properties
  Accessible surface: 330.43  Positive charged surface: 261.573  Negative charged surface: 68.8577  Volume: 134.125
  Hydrophobic surface: 234.321  Hydrophilic surface: 96.109
 
 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.