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PUBCHEM-ZINC05599343

 MMsINC code: MMs03319353
Type: Neutral
Formula: C6H12O2
SMILES:   OCC(C(=O)C)CC
InChI:   InChI=1/C6H12O2/c1-3-6(4-7)5(2)8/h6-7H,3-4H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.32562  SlogP: 0.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177802  Sterimol/B1: 2.47232  Sterimol/B2: 2.77041  Sterimol/B3: 3.09895
  Sterimol/B4: 5.53326  Sterimol/L: 9.14913 
 
 Surface and Volume Properties
  Accessible surface: 303.873  Positive charged surface: 212.63  Negative charged surface: 91.2433  Volume: 125.875
  Hydrophobic surface: 201.507  Hydrophilic surface: 102.366
 
 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.