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IBS-ZINC04870374

 MMsINC code: MMs01903128
Type: Ionized
Formula: C22H24ClN2O4+
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1cc(OC)cc
c1
InChI:   InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,26H,11-12H2,1-3H3/p+1/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.897 g/mol  logS: -4.52077  SlogP: 2.0103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107326  Sterimol/B1: 2.48027  Sterimol/B2: 3.69407  Sterimol/B3: 5.39859
  Sterimol/B4: 8.44678  Sterimol/L: 17.8287 
 
 Surface and Volume Properties
  Accessible surface: 678.841  Positive charged surface: 450.419  Negative charged surface: 228.423  Volume: 395.375
  Hydrophobic surface: 512.017  Hydrophilic surface: 166.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01903121
IBS-ZINC04870374