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ENAMINE-ZINC05603904

 MMsINC code: MMs01627019
Type: Ionized
Formula: C22H19N2O4-
SMILES:   O(C)c1ccc(cc1)C(=O)\C=C\c1cn(nc1-c1ccccc1)CCC(=O)[O-]
InChI:   InChI=1/C22H20N2O4/c1-28-19-10-7-16(8-11-19)20(25)12-9-18-15-24(14-13-21(26)27)23-22(18)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,26,27)/p-1/b12-9+

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Potential Energy
Epot(MMFF94)=68.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.404 g/mol  logS: -4.87733  SlogP: 2.8612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419646  Sterimol/B1: 2.88028  Sterimol/B2: 4.08587  Sterimol/B3: 7.03765
  Sterimol/B4: 7.0819  Sterimol/L: 18.1744 
 
 Surface and Volume Properties
  Accessible surface: 681.428  Positive charged surface: 386.899  Negative charged surface: 294.529  Volume: 364.25
  Hydrophobic surface: 515.084  Hydrophilic surface: 166.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01627018
ENAMINE-ZINC05603904