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ASINEX-ZINC00797962

 MMsINC code: MMs00168591
Type: Tautomer
Formula: C23H20N2O5
SMILES:   o1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1cc(OCC)ccc1
InChI:   InChI=1/C23H20N2O5/c1-2-29-17-8-3-7-16(12-17)21(26)19-20(18-9-5-11-30-18)25(23(28)22(19)27)14-15-6-4-10-24-13-15/h3-13,20,26H,2,14H2,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.50152  SlogP: 4.0571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223536  Sterimol/B1: 2.18317  Sterimol/B2: 4.3147  Sterimol/B3: 5.36476
  Sterimol/B4: 8.89888  Sterimol/L: 13.374 
 
 Surface and Volume Properties
  Accessible surface: 640.227  Positive charged surface: 393.037  Negative charged surface: 247.19  Volume: 374.5
  Hydrophobic surface: 473.06  Hydrophilic surface: 167.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00168588
ASINEX-ZINC00797962