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


CHEMBRIDGE-ZINC04655926

 MMsINC code: MMs00774627
Type: Neutral
Formula: C16H14BrNO2
SMILES:   Brc1cc2c3c(cccc3c1)C(=O)N(CC(C)C)C2=O
InChI:   InChI=1/C16H14BrNO2/c1-9(2)8-18-15(19)12-5-3-4-10-6-11(17)7-13(14(10)12)16(18)20/h3-7,9H,8H2,1-2H3

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)=46.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.197 g/mol  logS: -5.63375  SlogP: 3.8543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556477  Sterimol/B1: 3.16904  Sterimol/B2: 3.35417  Sterimol/B3: 5.40003
  Sterimol/B4: 5.56149  Sterimol/L: 13.238 
 
 Surface and Volume Properties
  Accessible surface: 491.902  Positive charged surface: 237.988  Negative charged surface: 243.022  Volume: 272.75
  Hydrophobic surface: 403.83  Hydrophilic surface: 88.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.