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ASINEX-ZINC04450885

 MMsINC code: MMs00336436
Type: Tautomer
Formula: C18H16N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)C1C(NC(=O)C1=O)c1cccnc1
InChI:   InChI=1/C18H16N2O4/c1-2-24-13-7-5-11(6-8-13)16(21)14-15(20-18(23)17(14)22)12-4-3-9-19-10-12/h3-10,14-15H,2H2,1H3,(H,20,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -2.98638  SlogP: 1.8149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127056  Sterimol/B1: 3.09616  Sterimol/B2: 4.59883  Sterimol/B3: 4.82302
  Sterimol/B4: 6.04098  Sterimol/L: 15.6855 
 
 Surface and Volume Properties
  Accessible surface: 527.669  Positive charged surface: 330.185  Negative charged surface: 197.484  Volume: 296.875
  Hydrophobic surface: 343.285  Hydrophilic surface: 184.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00336434
ASINEX-ZINC04450885