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CHEMBRIDGE-ZINC02779704

 MMsINC code: MMs00716488
Type: Neutral
Formula: C26H18Br2N2O3
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1
InChI:   InChI=1/C26H18Br2N2O3/c27-19-5-1-17(2-6-19)25(31)29-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)30-26(32)18-3-7-20(28)8-4-18/h1-16H,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.249 g/mol  logS: -9.28835  SlogP: 7.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291327  Sterimol/B1: 2.66742  Sterimol/B2: 3.73048  Sterimol/B3: 4.88959
  Sterimol/B4: 6.91951  Sterimol/L: 25.787 
 
 Surface and Volume Properties
  Accessible surface: 796.264  Positive charged surface: 327.974  Negative charged surface: 468.29  Volume: 448.25
  Hydrophobic surface: 722.787  Hydrophilic surface: 73.477
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.