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PUBCHEM-ZINC03756560

 MMsINC code: MMs03071224
Type: Neutral
Formula: C16H14F3NO2
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)=O)C1CCCC1
InChI:   InChI=1/C16H14F3NO2/c17-16(18,19)12-7-3-6-10-11(15(21)22)8-13(20-14(10)12)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.287 g/mol  logS: -4.6447  SlogP: 4.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677719  Sterimol/B1: 3.06111  Sterimol/B2: 3.73667  Sterimol/B3: 5.51138
  Sterimol/B4: 5.81851  Sterimol/L: 13.2698 
 
 Surface and Volume Properties
  Accessible surface: 500.381  Positive charged surface: 268.042  Negative charged surface: 226.803  Volume: 261
  Hydrophobic surface: 308.546  Hydrophilic surface: 191.835
 
 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


MMs03071225
PUBCHEM-ZINC03756560