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PUBCHEM-ZINC05059676

 MMsINC code: MMs03194651
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1ccc(OC(C(O\N=C(/N)\c2ccc(OC)cc2)=O)C)cc1
InChI:   InChI=1/C17H17BrN2O4/c1-11(23-15-9-5-13(18)6-10-15)17(21)24-20-16(19)12-3-7-14(22-2)8-4-12/h3-11H,1-2H3,(H2,19,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -5.47303  SlogP: 3.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226047  Sterimol/B1: 2.39807  Sterimol/B2: 3.35205  Sterimol/B3: 5.20251
  Sterimol/B4: 5.53833  Sterimol/L: 21.262 
 
 Surface and Volume Properties
  Accessible surface: 625.177  Positive charged surface: 339.085  Negative charged surface: 286.092  Volume: 328.5
  Hydrophobic surface: 489.15  Hydrophilic surface: 136.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.