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PUBCHEM-ZINC06627509

 MMsINC code: MMs03829240
Type: Neutral
Formula: C16H14BrClN2O4
SMILES:   Brc1cc(Cl)cc(\C=N\NC(=O)c2cc(OC)cc(OC)c2)c1O
InChI:   InChI=1/C16H14BrClN2O4/c1-23-12-4-9(5-13(7-12)24-2)16(22)20-19-8-10-3-11(18)6-14(17)15(10)21/h3-8,21H,1-2H3,(H,20,22)/b19-8+

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Potential Energy
Epot(MMFF94)=107.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.655 g/mol  logS: -5.10164  SlogP: 3.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00440233  Sterimol/B1: 2.36373  Sterimol/B2: 2.44086  Sterimol/B3: 3.31619
  Sterimol/B4: 7.04247  Sterimol/L: 18.2836 
 
 Surface and Volume Properties
  Accessible surface: 622.369  Positive charged surface: 339.831  Negative charged surface: 282.538  Volume: 325.125
  Hydrophobic surface: 506.749  Hydrophilic surface: 115.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.