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ENAMINE-ZINC00288832

 MMsINC code: MMs01228113
Type: Ionized
Formula: C8H5F3NO2-
SMILES:   FC(F)(F)c1cc(N)c(cc1)C(=O)[O-]
InChI:   InChI=1/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.127 g/mol  logS: -2.39216  SlogP: 0.9626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240311  Sterimol/B1: 2.58131  Sterimol/B2: 2.58387  Sterimol/B3: 2.7387
  Sterimol/B4: 5.50623  Sterimol/L: 10.6047 
 
 Surface and Volume Properties
  Accessible surface: 339.296  Positive charged surface: 116.008  Negative charged surface: 223.288  Volume: 150.625
  Hydrophobic surface: 108.236  Hydrophilic surface: 231.06
 
 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:


MMs01228112
ENAMINE-ZINC00288832