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APOLLO-ZINC00167293

 MMsINC code: MMs00048268
Type: Neutral
Formula: C8H6F3NO3
SMILES:   FC(F)(F)Oc1cc(ccc1N)C(O)=O
InChI:   InChI=1/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.134 g/mol  logS: -2.26449  SlogP: 2.2855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245593  Sterimol/B1: 2.63708  Sterimol/B2: 2.64004  Sterimol/B3: 3.30216
  Sterimol/B4: 5.31951  Sterimol/L: 10.9484 
 
 Surface and Volume Properties
  Accessible surface: 364.4  Positive charged surface: 163.579  Negative charged surface: 200.821  Volume: 163.125
  Hydrophobic surface: 98.4149  Hydrophilic surface: 265.9851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00048269
APOLLO-ZINC00167293