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COMGENEX-ZINC06722002

 MMsINC code: MMs01192663
Type: Ionized
Formula: C20H17F3N3O3-
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1C(C)C)C(=O)[O-]
InChI:   InChI=1/C20H18F3N3O3/c1-11(2)26-16-7-6-13(19(28)29)9-15(16)25-17(26)10-24-18(27)12-4-3-5-14(8-12)20(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.368 g/mol  logS: -5.38526  SlogP: 3.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330156  Sterimol/B1: 2.3884  Sterimol/B2: 2.56567  Sterimol/B3: 4.9053
  Sterimol/B4: 9.72449  Sterimol/L: 17.5066 
 
 Surface and Volume Properties
  Accessible surface: 638.853  Positive charged surface: 292.262  Negative charged surface: 346.591  Volume: 348.75
  Hydrophobic surface: 350.868  Hydrophilic surface: 287.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01192662
COMGENEX-ZINC06722002