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CHEMBLOCK-ZINC04626049

 MMsINC code: MMs00565941
Type: Ionized
Formula: C22H24FN2O5+
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CC[NH2+]CCO)C(=O)C=1O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23FN2O5/c1-30-17-8-4-14(5-9-17)19-18(20(27)15-2-6-16(23)7-3-15)21(28)22(29)25(19)12-10-24-11-13-26/h2-9,19,24,26,28H,10-13H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.441 g/mol  logS: -3.74797  SlogP: 1.0638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.249162  Sterimol/B1: 2.14239  Sterimol/B2: 3.88047  Sterimol/B3: 6.70541
  Sterimol/B4: 11.5728  Sterimol/L: 14.8134 
 
 Surface and Volume Properties
  Accessible surface: 686.926  Positive charged surface: 465.564  Negative charged surface: 221.361  Volume: 386.125
  Hydrophobic surface: 499.266  Hydrophilic surface: 187.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00565937
CHEMBLOCK-ZINC04626049