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ASINEX-ZINC00797976

 MMsINC code: MMs00168633
Type: Tautomer
Formula: C23H20N2O5
SMILES:   o1cccc1CN1C(\C(=C(/O)\c2cc(OCC)ccc2)\C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H20N2O5/c1-2-29-17-6-3-5-16(13-17)21(26)19-20(15-8-10-24-11-9-15)25(23(28)22(19)27)14-18-7-4-12-30-18/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)=99.3142 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: 0.253484  Sterimol/B1: 2.90516  Sterimol/B2: 4.63608  Sterimol/B3: 5.18007
  Sterimol/B4: 8.54666  Sterimol/L: 13.2767 
 
 Surface and Volume Properties
  Accessible surface: 632.915  Positive charged surface: 379.223  Negative charged surface: 253.692  Volume: 375
  Hydrophobic surface: 466.037  Hydrophilic surface: 166.878
 
 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:


MMs00168631
ASINEX-ZINC00797976