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ACROSORGANICS-ZINC00086535

 MMsINC code: MMs00003880
Type: Neutral
Formula: C14H10F3NO2
SMILES:   FC(F)(F)c1cc(Nc2ccccc2C(O)=O)ccc1
InChI:   InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.233 g/mol  logS: -4.03115  SlogP: 4.4587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147379  Sterimol/B1: 3.6303  Sterimol/B2: 3.7845  Sterimol/B3: 4.12546
  Sterimol/B4: 5.727  Sterimol/L: 13.63 
 
 Surface and Volume Properties
  Accessible surface: 461.775  Positive charged surface: 213.657  Negative charged surface: 248.119  Volume: 232.875
  Hydrophobic surface: 264.08  Hydrophilic surface: 197.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00003881
ACROSORGANICS-ZINC00086535