logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02531942

 MMsINC code: MMs02895493
Type: Neutral
Formula: C22H17BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(O)cc2)c(OC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C22H17BrN2O4/c1-14-3-2-4-16(11-14)22(28)29-20-10-7-18(23)12-17(20)13-24-25-21(27)15-5-8-19(26)9-6-15/h2-13,26H,1H3,(H,25,27)/b24-13+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=127.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.292 g/mol  logS: -6.85457  SlogP: 4.44622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852543  Sterimol/B1: 2.36759  Sterimol/B2: 2.48479  Sterimol/B3: 5.96512
  Sterimol/B4: 9.8473  Sterimol/L: 17.7276 
 
 Surface and Volume Properties
  Accessible surface: 658.497  Positive charged surface: 342.056  Negative charged surface: 316.441  Volume: 381.625
  Hydrophobic surface: 538.837  Hydrophilic surface: 119.66
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.