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ASINEX-ZINC00870970

 MMsINC code: MMs00201704
Type: Tautomer
Formula: C24H17ClN2O5
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cc2OCOc2cc
1
InChI:   InChI=1/C24H17ClN2O5/c25-17-6-3-15(4-7-17)22(28)20-21(16-5-8-18-19(10-16)32-13-31-18)27(24(30)23(20)29)12-14-2-1-9-26-11-14/h1-11,21,28H,12-13H2/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.862 g/mol  logS: -5.06175  SlogP: 4.4475  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182643  Sterimol/B1: 3.45881  Sterimol/B2: 4.59083  Sterimol/B3: 6.32059
  Sterimol/B4: 6.44047  Sterimol/L: 15.1829 
 
 Surface and Volume Properties
  Accessible surface: 604.089  Positive charged surface: 351.208  Negative charged surface: 252.881  Volume: 388.75
  Hydrophobic surface: 425.254  Hydrophilic surface: 178.835
 
 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:


MMs00201703
ASINEX-ZINC00870970