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PUBCHEM-ZINC06503271

 MMsINC code: MMs03772513
Type: Neutral
Formula: C22H20N2O4
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C/C(OCC(=O)C)=O)-c1ccccc1
InChI:   InChI=1/C22H20N2O4/c1-16(25)15-28-21(26)13-10-18-14-24(19-6-4-3-5-7-19)23-22(18)17-8-11-20(27-2)12-9-17/h3-14H,15H2,1-2H3/b13-10-

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Potential Energy
Epot(MMFF94)=121.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -5.21061  SlogP: 3.6933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566675  Sterimol/B1: 2.40264  Sterimol/B2: 2.60819  Sterimol/B3: 4.96315
  Sterimol/B4: 11.3515  Sterimol/L: 17.5026 
 
 Surface and Volume Properties
  Accessible surface: 674.989  Positive charged surface: 405.421  Negative charged surface: 269.567  Volume: 363.625
  Hydrophobic surface: 576.252  Hydrophilic surface: 98.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.