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PUBCHEM-ZINC03756389

 MMsINC code: MMs03071078
Type: Neutral
Formula: C13H11F2NO2
SMILES:   Fc1cc(F)cc2c1nc(cc2C(O)=O)C(C)C
InChI:   InChI=1/C13H11F2NO2/c1-6(2)11-5-9(13(17)18)8-3-7(14)4-10(15)12(8)16-11/h3-6H,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.232 g/mol  logS: -3.24971  SlogP: 3.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742567  Sterimol/B1: 2.03328  Sterimol/B2: 3.89936  Sterimol/B3: 4.67527
  Sterimol/B4: 6.87652  Sterimol/L: 12.5062 
 
 Surface and Volume Properties
  Accessible surface: 438.902  Positive charged surface: 237.152  Negative charged surface: 196.105  Volume: 216.25
  Hydrophobic surface: 293.484  Hydrophilic surface: 145.418
 
 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


MMs03071079
PUBCHEM-ZINC03756389