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ASINEX-ZINC04269841

 MMsINC code: MMs00322296
Type: Neutral
Formula: C19H15F3N2O5
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H15F3N2O5/c20-19(21,22)18(29)13(15(25)11-4-2-1-3-5-11)14(23-17(28)24-18)10-6-8-12(9-7-10)16(26)27/h1-9,13-14,29H,(H,26,27)(H2,23,24,28)/t13-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.332 g/mol  logS: -4.28261  SlogP: 3.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129609  Sterimol/B1: 2.72289  Sterimol/B2: 3.79148  Sterimol/B3: 4.77023
  Sterimol/B4: 7.79492  Sterimol/L: 16.0933 
 
 Surface and Volume Properties
  Accessible surface: 559.36  Positive charged surface: 277.21  Negative charged surface: 282.15  Volume: 325.625
  Hydrophobic surface: 282.109  Hydrophilic surface: 277.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00322297
ASINEX-ZINC04269841