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ENAMINE-ZINC03407254

 MMsINC code: MMs01423568
Type: Neutral
Formula: C20H22F3N2O3+
SMILES:   FC(F)(F)c1ccc(cc1)C(OCC(=O)NCC([NH+](C)C)c1ccccc1)=O
InChI:   InChI=1/C20H21F3N2O3/c1-25(2)17(14-6-4-3-5-7-14)12-24-18(26)13-28-19(27)15-8-10-16(11-9-15)20(21,22)23/h3-11,17H,12-13H2,1-2H3,(H,24,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.401 g/mol  logS: -4.63713  SlogP: 2.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638274  Sterimol/B1: 2.86205  Sterimol/B2: 2.92236  Sterimol/B3: 5.20951
  Sterimol/B4: 7.06074  Sterimol/L: 18.9645 
 
 Surface and Volume Properties
  Accessible surface: 660.147  Positive charged surface: 382.839  Negative charged surface: 277.308  Volume: 359.25
  Hydrophobic surface: 446.544  Hydrophilic surface: 213.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01423569
ENAMINE-ZINC03407254