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PUBCHEM-ZINC03756484

 MMsINC code: MMs03071177
Type: Ionized
Formula: C19H13F3NO2-
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C19H14F3NO2/c1-10-7-11(2)17-14(8-10)15(18(24)25)9-16(23-17)12-3-5-13(6-4-12)19(20,21)22/h3-9H,1-2H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.312 g/mol  logS: -6.28939  SlogP: 4.21244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189486  Sterimol/B1: 2.63468  Sterimol/B2: 2.69412  Sterimol/B3: 4.96644
  Sterimol/B4: 6.29505  Sterimol/L: 16.422 
 
 Surface and Volume Properties
  Accessible surface: 550.998  Positive charged surface: 226.729  Negative charged surface: 314.102  Volume: 300
  Hydrophobic surface: 353.796  Hydrophilic surface: 197.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03071176
PUBCHEM-ZINC03756484