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COMGENEX-ZINC06766370

 MMsINC code: MMs01201850
Type: Ionized
Formula: C20H17F3NO2-
SMILES:   FC(F)(F)c1ccc(cc1)C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C20H18F3NO2/c1-2-12-4-3-5-15-17(11-24-19(12)15)16(10-18(25)26)13-6-8-14(9-7-13)20(21,22)23/h3-9,11,16,24H,2,10H2,1H3,(H,25,26)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.355 g/mol  logS: -5.22272  SlogP: 4.33247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17723  Sterimol/B1: 2.6613  Sterimol/B2: 5.03409  Sterimol/B3: 6.12439
  Sterimol/B4: 6.24913  Sterimol/L: 15.4286 
 
 Surface and Volume Properties
  Accessible surface: 586.796  Positive charged surface: 267.317  Negative charged surface: 315.642  Volume: 324.125
  Hydrophobic surface: 344.66  Hydrophilic surface: 242.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs01201849
COMGENEX-ZINC06766370