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COMGENEX-ZINC06736318

 MMsINC code: MMs01198244
Type: Neutral
Formula: C20H18F3NO2
SMILES:   FC(F)(F)c1ccccc1C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C20H18F3NO2/c1-2-12-6-5-8-14-16(11-24-19(12)14)15(10-18(25)26)13-7-3-4-9-17(13)20(21,22)23/h3-9,11,15,24H,2,10H2,1H3,(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6572 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: 0.260716  Sterimol/B1: 2.89587  Sterimol/B2: 3.96031  Sterimol/B3: 4.88744
  Sterimol/B4: 8.07982  Sterimol/L: 13.2011 
 
 Surface and Volume Properties
  Accessible surface: 554.011  Positive charged surface: 289.107  Negative charged surface: 262.627  Volume: 321.125
  Hydrophobic surface: 345.237  Hydrophilic surface: 208.774
 
 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


MMs01198245
COMGENEX-ZINC06736318