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PUBCHEM-ZINC01191172

 MMsINC code: MMs02785489
Type: Neutral
Formula: C26H23BrN2O5
SMILES:   Brc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C26H23BrN2O5/c1-3-34-26(32)18-10-12-19(13-11-18)28-25(31)23(16-17-8-14-20(33-2)15-9-17)29-24(30)21-6-4-5-7-22(21)27/h4-16H,3H2,1-2H3,(H,28,31)(H,29,30)/b23-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.383 g/mol  logS: -7.71642  SlogP: 5.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222096  Sterimol/B1: 3.48415  Sterimol/B2: 4.28745  Sterimol/B3: 5.96334
  Sterimol/B4: 6.82245  Sterimol/L: 22.7771 
 
 Surface and Volume Properties
  Accessible surface: 775.708  Positive charged surface: 433.705  Negative charged surface: 342.003  Volume: 451.375
  Hydrophobic surface: 655.928  Hydrophilic surface: 119.78
 
 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: 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.