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ASINEX-ZINC00870964

 MMsINC code: MMs00201693
Type: Tautomer
Formula: C25H21ClN2O5
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1cc(OC)c(OC
)cc1
InChI:   InChI=1/C25H21ClN2O5/c1-32-19-10-7-17(12-20(19)33-2)22-21(23(29)16-5-8-18(26)9-6-16)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h3-13,22,29H,14H2,1-2H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.905 g/mol  logS: -5.20741  SlogP: 4.736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21052  Sterimol/B1: 2.21776  Sterimol/B2: 4.1297  Sterimol/B3: 6.99466
  Sterimol/B4: 8.1495  Sterimol/L: 16.7565 
 
 Surface and Volume Properties
  Accessible surface: 671.983  Positive charged surface: 433.69  Negative charged surface: 238.293  Volume: 414.125
  Hydrophobic surface: 552.546  Hydrophilic surface: 119.437
 
 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: 0
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Parent related molecule:


MMs00201690
ASINEX-ZINC00870964