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PUBCHEM-ZINC03760019

 MMsINC code: MMs03073072
Type: Ionized
Formula: C20H17F3NO2-
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(=O)[O-]
InChI:   InChI=1/C20H18F3NO2/c1-11(2)13-5-8-17-15(9-13)16(10-18(25)26)19(24-17)12-3-6-14(7-4-12)20(21,22)23/h3-9,11,24H,10H2,1-2H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.355 g/mol  logS: -6.92219  SlogP: 4.58097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501293  Sterimol/B1: 2.43791  Sterimol/B2: 4.05438  Sterimol/B3: 4.56909
  Sterimol/B4: 5.90392  Sterimol/L: 17.1177 
 
 Surface and Volume Properties
  Accessible surface: 583.414  Positive charged surface: 278.131  Negative charged surface: 300.927  Volume: 324.25
  Hydrophobic surface: 353.085  Hydrophilic surface: 230.329
 
 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:


MMs03073071
PUBCHEM-ZINC03760019