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PUBCHEM-ZINC03748669

 MMsINC code: MMs03069104
Type: Ionized
Formula: C10H5F3NO2-
SMILES:   FC(F)(F)c1c2cc([nH]c2ccc1)C(=O)[O-]
InChI:   InChI=1/C10H6F3NO2/c11-10(12,13)6-2-1-3-7-5(6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.149 g/mol  logS: -3.1141  SlogP: 1.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208457  Sterimol/B1: 2.58389  Sterimol/B2: 2.58424  Sterimol/B3: 2.7834
  Sterimol/B4: 6.03422  Sterimol/L: 11.1045 
 
 Surface and Volume Properties
  Accessible surface: 372.42  Positive charged surface: 118.222  Negative charged surface: 248.913  Volume: 172.875
  Hydrophobic surface: 156.793  Hydrophilic surface: 215.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03069103
PUBCHEM-ZINC03748669