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


CHEMBRIDGE-ZINC01193951

 MMsINC code: MMs00685228
Type: Neutral
Formula: C23H20BrClN2O3
SMILES:   Brc1cc(C(NCC(OC)=O)c2ccccc2Cl)c(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H20BrClN2O3/c1-30-21(28)14-26-22(17-9-5-6-10-19(17)25)18-13-16(24)11-12-20(18)27-23(29)15-7-3-2-4-8-15/h2-13,22,26H,14H2,1H3,(H,27,29)/t22-/m0/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)=131.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.781 g/mol  logS: -7.09612  SlogP: 5.3023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165968  Sterimol/B1: 2.44486  Sterimol/B2: 2.78507  Sterimol/B3: 6.4731
  Sterimol/B4: 12.0121  Sterimol/L: 16.4861 
 
 Surface and Volume Properties
  Accessible surface: 716.433  Positive charged surface: 344.525  Negative charged surface: 371.909  Volume: 410.625
  Hydrophobic surface: 641.213  Hydrophilic surface: 75.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.