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ALFAAESAR-ZINC00154400

 MMsINC code: MMs00019967
Type: Ionized
Formula: C7H3F3NO2-
SMILES:   FC(F)(F)c1ncc(cc1)C(=O)[O-]
InChI:   InChI=1/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.1 g/mol  logS: -1.56606  SlogP: 0.7754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275748  Sterimol/B1: 2.17338  Sterimol/B2: 2.44725  Sterimol/B3: 2.76548
  Sterimol/B4: 4.81724  Sterimol/L: 10.2484 
 
 Surface and Volume Properties
  Accessible surface: 321.156  Positive charged surface: 102.223  Negative charged surface: 218.933  Volume: 137.375
  Hydrophobic surface: 112.839  Hydrophilic surface: 208.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00019966
ALFAAESAR-ZINC00154400