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ALFAAESAR-ZINC02555299

 MMsINC code: MMs00023576
Type: Neutral
Formula: C6H8O2
SMILES:   O(C(=O)C)CC#CC
InChI:   InChI=1/C6H8O2/c1-3-4-5-8-6(2)7/h5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.72301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -1.25512  SlogP: 0.572808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346038  Sterimol/B1: 2.37514  Sterimol/B2: 2.37518  Sterimol/B3: 2.76739
  Sterimol/B4: 3.68272  Sterimol/L: 11.4454 
 
 Surface and Volume Properties
  Accessible surface: 325.521  Positive charged surface: 185.816  Negative charged surface: 139.705  Volume: 119.5
  Hydrophobic surface: 217.579  Hydrophilic surface: 107.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.