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ASINEX-ZINC00778986

 MMsINC code: MMs00158893
Type: Tautomer
Formula: C20H20N2O4
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CC(O)C)C1=O)c1ncccc1
InChI:   InChI=1/C20H20N2O4/c1-12-6-8-14(9-7-12)18(24)16-17(15-5-3-4-10-21-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,17,23-24H,11H2,1-2H3/b18-16-/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.35597  SlogP: 2.28802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290437  Sterimol/B1: 2.26367  Sterimol/B2: 2.92585  Sterimol/B3: 6.89185
  Sterimol/B4: 7.63019  Sterimol/L: 14.5963 
 
 Surface and Volume Properties
  Accessible surface: 570.875  Positive charged surface: 360.053  Negative charged surface: 210.822  Volume: 330.25
  Hydrophobic surface: 397.548  Hydrophilic surface: 173.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00158889
ASINEX-ZINC00778986