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PUBCHEM-ZINC03757849

 MMsINC code: MMs03072390
Type: Neutral
Formula: C17H10F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C17H10F3NO2/c18-17(19,20)11-5-3-4-10(8-11)15-9-13(16(22)23)12-6-1-2-7-14(12)21-15/h1-9H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.266 g/mol  logS: -5.39455  SlogP: 4.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0072979  Sterimol/B1: 2.47724  Sterimol/B2: 2.79606  Sterimol/B3: 3.56288
  Sterimol/B4: 7.36053  Sterimol/L: 14.5105 
 
 Surface and Volume Properties
  Accessible surface: 507.043  Positive charged surface: 206.886  Negative charged surface: 289.321  Volume: 265.375
  Hydrophobic surface: 295.76  Hydrophilic surface: 211.283
 
 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


MMs03072391
PUBCHEM-ZINC03757849