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NCID-ZINC05722689

 MMsINC code: MMs02489523
Type: Tautomer
Formula: C17H8Cl4N2O4
SMILES:   Clc1cc(Cl)ccc1N1C(=O)C(=O)\C(=C(\O)/Nc2ccc(Cl)cc2Cl)\C1=O
InChI:   InChI=1/C17H8Cl4N2O4/c18-7-1-3-11(9(20)5-7)22-15(25)13-14(24)17(27)23(16(13)26)12-4-2-8(19)6-10(12)21/h1-6,22,25H/b15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.073 g/mol  logS: -7.12189  SlogP: 4.6242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524045  Sterimol/B1: 4.11149  Sterimol/B2: 4.16794  Sterimol/B3: 4.89343
  Sterimol/B4: 5.41068  Sterimol/L: 19.1893 
 
 Surface and Volume Properties
  Accessible surface: 610.049  Positive charged surface: 186.396  Negative charged surface: 423.653  Volume: 336
  Hydrophobic surface: 484.655  Hydrophilic surface: 125.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02489520
NCID-ZINC05722689