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ACROSORGANICS-ZINC02555221

 MMsINC code: MMs00014192
Type: Neutral
Formula: C6H9F3O2
SMILES:   FC(F)(F)COC(=O)CCC
InChI:   InChI=1/C6H9F3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.13 g/mol  logS: -1.80605  SlogP: 2.3119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534067  Sterimol/B1: 2.45914  Sterimol/B2: 2.63793  Sterimol/B3: 2.63821
  Sterimol/B4: 3.54692  Sterimol/L: 12.372 
 
 Surface and Volume Properties
  Accessible surface: 347.218  Positive charged surface: 179.482  Negative charged surface: 167.737  Volume: 137.5
  Hydrophobic surface: 174.284  Hydrophilic surface: 172.934
 
 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.