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PUBCHEM-ZINC03756403

 MMsINC code: MMs03071094
Type: Neutral
Formula: C16H8F3NO2
SMILES:   Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1ccc(F)cc1
InChI:   InChI=1/C16H8F3NO2/c17-9-3-1-8(2-4-9)14-7-12(16(21)22)11-5-10(18)6-13(19)15(11)20-14/h1-7H,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.239 g/mol  logS: -5.22294  SlogP: 4.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00010255  Sterimol/B1: 2.10234  Sterimol/B2: 2.11237  Sterimol/B3: 3.60205
  Sterimol/B4: 7.35434  Sterimol/L: 14.7631 
 
 Surface and Volume Properties
  Accessible surface: 474.593  Positive charged surface: 206.769  Negative charged surface: 256.753  Volume: 248.25
  Hydrophobic surface: 366.675  Hydrophilic surface: 107.918
 
 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


MMs03071095
PUBCHEM-ZINC03756403