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PUBCHEM-ZINC03756374

 MMsINC code: MMs03071068
Type: Neutral
Formula: C19H14F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc2c(ccc(C)c2C)c(c1)C(O)=O
InChI:   InChI=1/C19H14F3NO2/c1-10-6-7-14-15(18(24)25)9-16(23-17(14)11(10)2)12-4-3-5-13(8-12)19(20,21)22/h3-9H,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.32 g/mol  logS: -6.02894  SlogP: 5.54714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133484  Sterimol/B1: 2.43011  Sterimol/B2: 2.46382  Sterimol/B3: 2.83978
  Sterimol/B4: 9.26282  Sterimol/L: 14.4497 
 
 Surface and Volume Properties
  Accessible surface: 544.409  Positive charged surface: 239.125  Negative charged surface: 295.187  Volume: 297.875
  Hydrophobic surface: 337.045  Hydrophilic surface: 207.364
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071069
PUBCHEM-ZINC03756374