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


PUBCHEM-ZINC05933856

 MMsINC code: MMs03451726
Type: Neutral
Formula: C15H12BrNO2
SMILES:   Brc1cc(C(=O)\C=C\c2ccccc2N)c(O)cc1
InChI:   InChI=1/C15H12BrNO2/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,19H,17H2/b7-5+

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)=92.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.17 g/mol  logS: -4.41283  SlogP: 3.633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00154985  Sterimol/B1: 2.15218  Sterimol/B2: 2.2362  Sterimol/B3: 3.74943
  Sterimol/B4: 6.21481  Sterimol/L: 14.6943 
 
 Surface and Volume Properties
  Accessible surface: 506.423  Positive charged surface: 223.511  Negative charged surface: 282.912  Volume: 262.625
  Hydrophobic surface: 383.989  Hydrophilic surface: 122.434
 
 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: 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.