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CHEMBRIDGE-ZINC00707083

 MMsINC code: MMs00641297
Type: Ionized
Formula: C22H30FN2O4+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CC(O)COCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H29FN2O4/c1-27-21-8-7-17(13-22(21)28-2)15-29-16-18(26)14-24-9-11-25(12-10-24)20-6-4-3-5-19(20)23/h3-8,13,18,26H,9-12,14-16H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.49 g/mol  logS: -3.43837  SlogP: 1.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545547  Sterimol/B1: 2.35659  Sterimol/B2: 4.81608  Sterimol/B3: 5.17143
  Sterimol/B4: 5.87186  Sterimol/L: 22.5039 
 
 Surface and Volume Properties
  Accessible surface: 730.161  Positive charged surface: 570.059  Negative charged surface: 160.102  Volume: 401.625
  Hydrophobic surface: 651.881  Hydrophilic surface: 78.28
 
 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:


MMs00641296
CHEMBRIDGE-ZINC00707083