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ASINEX-ZINC04537085

 MMsINC code: MMs00349842
Type: Tautomer
Formula: C21H22N2O5
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCCOC)C(=O)C/1=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/h3-4,6-9,12-13,18,24H,5,10-11H2,1-2H3/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -2.99925  SlogP: 2.6439  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203873  Sterimol/B1: 3.82737  Sterimol/B2: 4.12294  Sterimol/B3: 6.35385
  Sterimol/B4: 8.00355  Sterimol/L: 15.6743 
 
 Surface and Volume Properties
  Accessible surface: 625.517  Positive charged surface: 454.78  Negative charged surface: 170.737  Volume: 364.125
  Hydrophobic surface: 476.042  Hydrophilic surface: 149.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00349838
ASINEX-ZINC04537085