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CHEMBRIDGE-ZINC04663788

 MMsINC code: MMs00775339
Type: Tautomer
Formula: C10H7Cl4NO2
SMILES:   Clc1cc(C(=O)\C=C(\N)/C(Cl)(Cl)Cl)c(O)cc1
InChI:   InChI=1/C10H7Cl4NO2/c11-5-1-2-7(16)6(3-5)8(17)4-9(15)10(12,13)14/h1-4,16H,15H2/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.983 g/mol  logS: -4.73262  SlogP: 3.861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259814  Sterimol/B1: 3.45669  Sterimol/B2: 3.56169  Sterimol/B3: 4.65648
  Sterimol/B4: 4.72693  Sterimol/L: 13.296 
 
 Surface and Volume Properties
  Accessible surface: 454.717  Positive charged surface: 141.489  Negative charged surface: 313.228  Volume: 232
  Hydrophobic surface: 208.198  Hydrophilic surface: 246.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00775338
CHEMBRIDGE-ZINC04663788