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IFLAB-ZINC04568626

 MMsINC code: MMs02059204
Type: Neutral
Formula: C20H20F2N2O4
SMILES:   Fc1cccc(F)c1C(=O)NCC(N1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H20F2N2O4/c21-14-2-1-3-15(22)19(14)20(25)23-11-16(24-6-8-26-9-7-24)13-4-5-17-18(10-13)28-12-27-17/h1-5,10,16H,6-9,11-12H2,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.386 g/mol  logS: -4.03334  SlogP: 2.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794579  Sterimol/B1: 3.05816  Sterimol/B2: 4.03092  Sterimol/B3: 4.46341
  Sterimol/B4: 6.06161  Sterimol/L: 17.9925 
 
 Surface and Volume Properties
  Accessible surface: 606.051  Positive charged surface: 391.233  Negative charged surface: 214.819  Volume: 339
  Hydrophobic surface: 496.55  Hydrophilic surface: 109.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02059205
IFLAB-ZINC04568626