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ASINEX-ZINC00797972

 MMsINC code: MMs00168618
Type: Tautomer
Formula: C22H18N2O5
SMILES:   o1cccc1CN1C(\C(=C(\O)/c2cc(OC)ccc2)\C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C22H18N2O5/c1-28-16-7-2-5-14(11-16)20(25)18-19(15-6-3-9-23-12-15)24(22(27)21(18)26)13-17-8-4-10-29-17/h2-12,19,25H,13H2,1H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -4.17431  SlogP: 3.667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15135  Sterimol/B1: 2.52036  Sterimol/B2: 5.16518  Sterimol/B3: 6.14581
  Sterimol/B4: 7.5155  Sterimol/L: 16.0575 
 
 Surface and Volume Properties
  Accessible surface: 624.942  Positive charged surface: 371.679  Negative charged surface: 253.264  Volume: 358.375
  Hydrophobic surface: 498.689  Hydrophilic surface: 126.253
 
 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:


MMs00168614
ASINEX-ZINC00797972