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MAYBRIDGE-ZINC05177782

 MMsINC code: MMs02175489
Type: Neutral
Formula: C6H3F3O2
SMILES:   FC(F)(F)c1oc(cc1)C=O
InChI:   InChI=1/C6H3F3O2/c7-6(8,9)5-2-1-4(3-10)11-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.082 g/mol  logS: -2.35203  SlogP: 2.4224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414328  Sterimol/B1: 2.15515  Sterimol/B2: 2.41302  Sterimol/B3: 2.81599
  Sterimol/B4: 4.79231  Sterimol/L: 9.55016 
 
 Surface and Volume Properties
  Accessible surface: 298.603  Positive charged surface: 101.381  Negative charged surface: 197.222  Volume: 116.75
  Hydrophobic surface: 112.784  Hydrophilic surface: 185.819
 
 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.