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ENAMINE-ZINC06538587

 MMsINC code: MMs01668541
Type: Neutral
Formula: C19H12F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C19H12F3NO2/c20-19(21,22)13-8-5-12(6-9-13)7-10-14-11-16(18(24)25)15-3-1-2-4-17(15)23-14/h1-11H,(H,24,25)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.304 g/mol  logS: -5.39957  SlogP: 5.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00370117  Sterimol/B1: 2.1584  Sterimol/B2: 2.81839  Sterimol/B3: 3.56245
  Sterimol/B4: 7.3639  Sterimol/L: 17.1645 
 
 Surface and Volume Properties
  Accessible surface: 560.06  Positive charged surface: 235.447  Negative charged surface: 319.077  Volume: 295.375
  Hydrophobic surface: 349.956  Hydrophilic surface: 210.104
 
 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


MMs01668542
ENAMINE-ZINC06538587