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APOLLO-ZINC02560307

 MMsINC code: MMs00053853
Type: Neutral
Formula: C8H6F3NO2
SMILES:   FC(F)(F)c1cc(cc(N)c1)C(O)=O
InChI:   InChI=1/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.135 g/mol  logS: -2.13171  SlogP: 2.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277181  Sterimol/B1: 2.15604  Sterimol/B2: 2.81433  Sterimol/B3: 2.89301
  Sterimol/B4: 6.1142  Sterimol/L: 10.7631 
 
 Surface and Volume Properties
  Accessible surface: 352.44  Positive charged surface: 148.413  Negative charged surface: 204.027  Volume: 154.875
  Hydrophobic surface: 91.7996  Hydrophilic surface: 260.6404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00053854
APOLLO-ZINC02560307