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CHEMBRIDGE-ZINC05028135

 MMsINC code: MMs00829113
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(=O)[O-])c1cc(cc(c1)C)C
InChI:   InChI=1/C20H20N2O4/c1-12-7-13(2)9-17(8-12)22-11-15(10-18(22)23)19(24)21-16-5-3-14(4-6-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -4.44234  SlogP: 1.65854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154281  Sterimol/B1: 2.53821  Sterimol/B2: 2.74046  Sterimol/B3: 3.33332
  Sterimol/B4: 6.83872  Sterimol/L: 20.1298 
 
 Surface and Volume Properties
  Accessible surface: 620.517  Positive charged surface: 342.928  Negative charged surface: 277.589  Volume: 334.25
  Hydrophobic surface: 457.663  Hydrophilic surface: 162.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00829112
CHEMBRIDGE-ZINC05028135