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PUBCHEM-ZINC00566423

 MMsINC code: MMs02705061
Type: Tautomer
Formula: C17H17ClN2O4
SMILES:   Clc1ccccc1OCC(=O)N\N=C/c1cccc(OC)c1OC
InChI:   InChI=1/C17H17ClN2O4/c1-22-15-9-5-6-12(17(15)23-2)10-19-20-16(21)11-24-14-8-4-3-7-13(14)18/h3-10H,11H2,1-2H3,(H,20,21)/b19-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.786 g/mol  logS: -4.45002  SlogP: 2.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359683  Sterimol/B1: 2.1004  Sterimol/B2: 3.31181  Sterimol/B3: 3.56684
  Sterimol/B4: 6.97843  Sterimol/L: 17.9878 
 
 Surface and Volume Properties
  Accessible surface: 612.301  Positive charged surface: 377.953  Negative charged surface: 234.348  Volume: 316.875
  Hydrophobic surface: 515.18  Hydrophilic surface: 97.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Parent related molecule:


MMs02705060
PUBCHEM-ZINC00566423