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IFLAB-ZINC04568669

 MMsINC code: MMs02059251
Type: Ionized
Formula: C20H22FN2O4+
SMILES:   Fc1ccccc1C(=O)NCC([NH+]1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H21FN2O4/c21-16-4-2-1-3-15(16)20(24)22-12-17(23-7-9-25-10-8-23)14-5-6-18-19(11-14)27-13-26-18/h1-6,11,17H,7-10,12-13H2,(H,22,24)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.404 g/mol  logS: -3.71397  SlogP: 1.0361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106686  Sterimol/B1: 2.28904  Sterimol/B2: 4.05786  Sterimol/B3: 5.63947
  Sterimol/B4: 7.67898  Sterimol/L: 15.8479 
 
 Surface and Volume Properties
  Accessible surface: 601.426  Positive charged surface: 421.759  Negative charged surface: 179.667  Volume: 347
  Hydrophobic surface: 488.285  Hydrophilic surface: 113.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02059250
IFLAB-ZINC04568669