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ASINEX-ZINC00778972

 MMsINC code: MMs00158829
Type: Tautomer
Formula: C20H20N2O4
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1cccnc1
InChI:   InChI=1/C20H20N2O4/c1-12-5-7-14(8-6-12)18(24)16-17(15-4-3-9-21-10-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,16-17,23H,11H2,1-2H3/t13-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.10139  SlogP: 1.81782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146838  Sterimol/B1: 2.75062  Sterimol/B2: 5.28182  Sterimol/B3: 5.37396
  Sterimol/B4: 5.44692  Sterimol/L: 15.8217 
 
 Surface and Volume Properties
  Accessible surface: 564.953  Positive charged surface: 350.254  Negative charged surface: 214.699  Volume: 332
  Hydrophobic surface: 399.159  Hydrophilic surface: 165.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00158827
ASINEX-ZINC00778972