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APOLLO-ZINC00161803

 MMsINC code: MMs00046380
Type: Ionized
Formula: C11H6F3N2O2-
SMILES:   FC(F)(F)c1nn(cc1)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C11H7F3N2O2/c12-11(13,14)9-5-6-16(15-9)8-3-1-7(2-4-8)10(17)18/h1-6H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.175 g/mol  logS: -2.97811  SlogP: 1.5661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00948266  Sterimol/B1: 2.50337  Sterimol/B2: 2.58844  Sterimol/B3: 2.58891
  Sterimol/B4: 5.33423  Sterimol/L: 14.2069 
 
 Surface and Volume Properties
  Accessible surface: 420.451  Positive charged surface: 127.318  Negative charged surface: 293.133  Volume: 199.125
  Hydrophobic surface: 193.627  Hydrophilic surface: 226.824
 
 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:


MMs00046379
APOLLO-ZINC00161803