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ALFAAESAR-ZINC02015539

 MMsINC code: MMs00022359
Type: Neutral
Formula: C6H12O
SMILES:   O=CC(CCC)C
InChI:   InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.85912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.06443  SlogP: 1.6215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159276  Sterimol/B1: 2.6053  Sterimol/B2: 3.10634  Sterimol/B3: 3.18964
  Sterimol/B4: 3.64906  Sterimol/L: 9.59225 
 
 Surface and Volume Properties
  Accessible surface: 298.191  Positive charged surface: 207.942  Negative charged surface: 90.2486  Volume: 119.75
  Hydrophobic surface: 196.939  Hydrophilic surface: 101.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.