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NCID-ZINC05722689

 MMsINC code: MMs02489521
Type: Tautomer
Formula: C17H8Cl4N2O4
SMILES:   Clc1cc(Cl)ccc1N1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)=C(O)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/h1-6,24H,(H,22,25)

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Potential Energy
Epot(MMFF94)=80.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.073 g/mol  logS: -7.14021  SlogP: 4.6242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516866  Sterimol/B1: 4.14339  Sterimol/B2: 4.15354  Sterimol/B3: 5.19472
  Sterimol/B4: 5.43565  Sterimol/L: 19.2743 
 
 Surface and Volume Properties
  Accessible surface: 616.516  Positive charged surface: 197.976  Negative charged surface: 418.54  Volume: 335.25
  Hydrophobic surface: 484.891  Hydrophilic surface: 131.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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