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AURORAFEINCHEMIE-ZINC03958476

 MMsINC code: MMs00459670
Type: Neutral
Formula: C20H23F3N2O6
SMILES:   FC(F)(F)C1=CC(=O)N(c2c1cc(OC)c(OC)c2)CC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C20H23F3N2O6/c1-10(2)5-13(19(28)29)24-17(26)9-25-14-8-16(31-4)15(30-3)6-11(14)12(7-18(25)27)20(21,22)23/h6-8,10,13H,5,9H2,1-4H3,(H,24,26)(H,28,29)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.406 g/mol  logS: -5.03037  SlogP: 3.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703303  Sterimol/B1: 2.75542  Sterimol/B2: 4.88528  Sterimol/B3: 5.44187
  Sterimol/B4: 6.78847  Sterimol/L: 17.4862 
 
 Surface and Volume Properties
  Accessible surface: 664.315  Positive charged surface: 413.815  Negative charged surface: 250.5  Volume: 376
  Hydrophobic surface: 370.698  Hydrophilic surface: 293.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00459671
AURORAFEINCHEMIE-ZINC03958476