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MAYBRIDGE-ZINC00152813

 MMsINC code: MMs02142200
Type: Neutral
Formula: C19H20N2O4
SMILES:   OC(=O)CC(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C19H20N2O4/c1-13(22)20-16-7-9-17(10-8-16)21-18(23)11-15(12-19(24)25)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -3.26003  SlogP: 3.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808209  Sterimol/B1: 3.56194  Sterimol/B2: 4.1446  Sterimol/B3: 5.50443
  Sterimol/B4: 5.68397  Sterimol/L: 17.6303 
 
 Surface and Volume Properties
  Accessible surface: 611.85  Positive charged surface: 375.931  Negative charged surface: 235.92  Volume: 321.5
  Hydrophobic surface: 440.462  Hydrophilic surface: 171.388
 
 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


MMs02142201
MAYBRIDGE-ZINC00152813