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PUBCHEM-ZINC05818649

 MMsINC code: MMs03397782
Type: Neutral
Formula: C6H12O2
SMILES:   OCC(C(=O)CC)C
InChI:   InChI=1/C6H12O2/c1-3-6(8)5(2)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.05445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.01217  SlogP: 0.5939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125629  Sterimol/B1: 2.763  Sterimol/B2: 3.01232  Sterimol/B3: 3.22837
  Sterimol/B4: 4.09885  Sterimol/L: 10.5174 
 
 Surface and Volume Properties
  Accessible surface: 311.308  Positive charged surface: 226.663  Negative charged surface: 84.6447  Volume: 127.375
  Hydrophobic surface: 197.853  Hydrophilic surface: 113.455
 
 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.