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PUBCHEM-ZINC03742350

 MMsINC code: MMs03067282
Type: Ionized
Formula: C19H15F3NO2-
SMILES:   FC(F)(F)c1c2[nH]c(-c3ccc(cc3)CC)c(c2ccc1)CC(=O)[O-]
InChI:   InChI=1/C19H16F3NO2/c1-2-11-6-8-12(9-7-11)17-14(10-16(24)25)13-4-3-5-15(18(13)23-17)19(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.328 g/mol  logS: -6.40697  SlogP: 4.01994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493433  Sterimol/B1: 2.49777  Sterimol/B2: 3.91168  Sterimol/B3: 4.21633
  Sterimol/B4: 6.90999  Sterimol/L: 16.0199 
 
 Surface and Volume Properties
  Accessible surface: 554.337  Positive charged surface: 252.761  Negative charged surface: 296.731  Volume: 306.125
  Hydrophobic surface: 354.612  Hydrophilic surface: 199.725
 
 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:


MMs03067281
PUBCHEM-ZINC03742350