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COMGENEX-ZINC06766370

 MMsINC code: MMs01201849
Type: Neutral
Formula: C20H18F3NO2
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)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.363 g/mol  logS: -4.96227  SlogP: 5.66717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161453  Sterimol/B1: 2.39441  Sterimol/B2: 4.53785  Sterimol/B3: 6.01791
  Sterimol/B4: 6.40907  Sterimol/L: 15.7052 
 
 Surface and Volume Properties
  Accessible surface: 583.41  Positive charged surface: 289.545  Negative charged surface: 289.206  Volume: 322.875
  Hydrophobic surface: 344.055  Hydrophilic surface: 239.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01201850
COMGENEX-ZINC06766370