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ASINEX-ZINC03039147

 MMsINC code: MMs00284036
Type: Neutral
Formula: C15H11F7N2O3
SMILES:   FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C15H11F7N2O3/c16-13(17,14(18,19)15(20,21)22)12(27)24-10(11(25)26)5-7-6-23-9-4-2-1-3-8(7)9/h1-4,6,10,23H,5H2,(H,24,27)(H,25,26)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.25 g/mol  logS: -4.36789  SlogP: 4.37237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154104  Sterimol/B1: 2.2636  Sterimol/B2: 3.24499  Sterimol/B3: 5.00469
  Sterimol/B4: 9.20889  Sterimol/L: 13.0255 
 
 Surface and Volume Properties
  Accessible surface: 533.535  Positive charged surface: 209.225  Negative charged surface: 321.513  Volume: 286.5
  Hydrophobic surface: 205.273  Hydrophilic surface: 328.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00284037
ASINEX-ZINC03039147