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ASINEX-ZINC04537085

 MMsINC code: MMs00349840
Type: Tautomer
Formula: C21H22N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCCOC)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C21H22N2O5/c1-27-11-5-10-23-18(15-7-4-9-22-13-15)17(20(25)21(23)26)19(24)14-6-3-8-16(12-14)28-2/h3-4,6-9,12-13,17-18H,5,10-11H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -2.89759  SlogP: 2.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102378  Sterimol/B1: 3.49178  Sterimol/B2: 3.57327  Sterimol/B3: 5.7002
  Sterimol/B4: 7.23887  Sterimol/L: 18.8865 
 
 Surface and Volume Properties
  Accessible surface: 625.615  Positive charged surface: 446.141  Negative charged surface: 179.474  Volume: 360.625
  Hydrophobic surface: 490.466  Hydrophilic surface: 135.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00349838
ASINEX-ZINC04537085