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NCID-ZINC01728527

 MMsINC code: MMs02351852
Type: Neutral
Formula: C12H8F3NO2
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)=O)C
InChI:   InChI=1/C12H8F3NO2/c1-6-5-8(11(17)18)7-3-2-4-9(10(7)16-6)12(13,14)15/h2-5H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.195 g/mol  logS: -3.31276  SlogP: 3.57172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278666  Sterimol/B1: 2.14098  Sterimol/B2: 2.61691  Sterimol/B3: 2.65977
  Sterimol/B4: 7.85267  Sterimol/L: 11.5067 
 
 Surface and Volume Properties
  Accessible surface: 410.672  Positive charged surface: 187.263  Negative charged surface: 218.367  Volume: 205.125
  Hydrophobic surface: 218.305  Hydrophilic surface: 192.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02351853
NCID-ZINC01728527