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APOLLO-ZINC04290234

 MMsINC code: MMs00058755
Type: Ionized
Formula: C8H5F3NO2-
SMILES:   Fc1c(F)cc(cc1F)C(N)C(=O)[O-]
InChI:   InChI=1/C8H6F3NO2/c9-4-1-3(7(12)8(13)14)2-5(10)6(4)11/h1-2,7H,12H2,(H,13,14)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.127 g/mol  logS: -2.19103  SlogP: -0.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131199  Sterimol/B1: 2.51667  Sterimol/B2: 3.25216  Sterimol/B3: 4.07734
  Sterimol/B4: 5.3772  Sterimol/L: 10.1376 
 
 Surface and Volume Properties
  Accessible surface: 344.247  Positive charged surface: 130.644  Negative charged surface: 213.602  Volume: 153
  Hydrophobic surface: 211.723  Hydrophilic surface: 132.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00058754
APOLLO-ZINC04290234