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ASINEX-ZINC00822639

 MMsINC code: MMs00181623
Type: Neutral
Formula: C22H15NO4
SMILES:   O1C(=N\C(=C/c2ccc(cc2)C(OC)=O)\C1=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H15NO4/c1-26-21(24)16-11-9-14(10-12-16)13-19-22(25)27-20(23-19)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3/b19-13-

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Potential Energy
Epot(MMFF94)=132.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.365 g/mol  logS: -7.31662  SlogP: 3.9709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00969461  Sterimol/B1: 2.50194  Sterimol/B2: 2.78028  Sterimol/B3: 4.05422
  Sterimol/B4: 8.59553  Sterimol/L: 17.5358 
 
 Surface and Volume Properties
  Accessible surface: 587.562  Positive charged surface: 324.918  Negative charged surface: 250.973  Volume: 331.375
  Hydrophobic surface: 469.743  Hydrophilic surface: 117.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.