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


PUBCHEM-ZINC02956643

 MMsINC code: MMs02966568
Type: Neutral
Formula: C22H23BrN2O5
SMILES:   Brc1ccc(cc1)\C=C(\NC(=O)c1ccccc1OC)/C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C22H23BrN2O5/c1-13(2)19(22(28)29)25-21(27)17(12-14-8-10-15(23)11-9-14)24-20(26)16-6-4-5-7-18(16)30-3/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/b17-12-/t19-/m1/s1

Download   format file 
Drug Similarity  |  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)=156.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.339 g/mol  logS: -5.91021  SlogP: 3.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680498  Sterimol/B1: 2.58237  Sterimol/B2: 4.59356  Sterimol/B3: 5.1408
  Sterimol/B4: 9.13338  Sterimol/L: 16.7582 
 
 Surface and Volume Properties
  Accessible surface: 709.414  Positive charged surface: 390.819  Negative charged surface: 318.596  Volume: 407.75
  Hydrophobic surface: 543.778  Hydrophilic surface: 165.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02966569
PUBCHEM-ZINC02956643