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MAYBRIDGE-ZINC04390181

 MMsINC code: MMs02173930
Type: Ionized
Formula: C20H14F3N2O3-
SMILES:   FC(F)(F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C20H15F3N2O3/c21-20(22,23)17-16-12(11-5-3-4-8-15(11)24-16)9-10-25(17)18(26)13-6-1-2-7-14(13)19(27)28/h1-8,17,24H,9-10H2,(H,27,28)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.337 g/mol  logS: -5.13245  SlogP: 3.34867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766444  Sterimol/B1: 2.69935  Sterimol/B2: 2.93135  Sterimol/B3: 4.03351
  Sterimol/B4: 7.07397  Sterimol/L: 15.9946 
 
 Surface and Volume Properties
  Accessible surface: 563.816  Positive charged surface: 260.01  Negative charged surface: 297.927  Volume: 322.625
  Hydrophobic surface: 380.379  Hydrophilic surface: 183.437
 
 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:


MMs02173929
MAYBRIDGE-ZINC04390181