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CHEMBLOCK-ZINC04689752

 MMsINC code: MMs00569543
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC(=O)CC(NC(=O)c1ccc(NC(=O)C)cc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H26N2O4/c1-14(25)23-18-11-7-16(8-12-18)21(28)24-19(13-20(26)27)15-5-9-17(10-6-15)22(2,3)4/h5-12,19H,13H2,1-4H3,(H,23,25)(H,24,28)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.4057  SlogP: 3.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822529  Sterimol/B1: 2.57663  Sterimol/B2: 2.76514  Sterimol/B3: 5.46341
  Sterimol/B4: 9.73552  Sterimol/L: 18.7641 
 
 Surface and Volume Properties
  Accessible surface: 677.773  Positive charged surface: 414.819  Negative charged surface: 262.954  Volume: 376.75
  Hydrophobic surface: 459.632  Hydrophilic surface: 218.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00569544
CHEMBLOCK-ZINC04689752