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


ENAMINE-ZINC03515735

 MMsINC code: MMs01485942
Type: Neutral
Formula: C9H9Br2NO2
SMILES:   Brc1cc(Br)ccc1OC(C(=O)N)C
InChI:   InChI=1/C9H9Br2NO2/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H2,12,13)/t5-/m1/s1

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)=50.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.984 g/mol  logS: -4.22181  SlogP: 2.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810538  Sterimol/B1: 2.29167  Sterimol/B2: 3.04438  Sterimol/B3: 3.98027
  Sterimol/B4: 6.16184  Sterimol/L: 13.3171 
 
 Surface and Volume Properties
  Accessible surface: 433.945  Positive charged surface: 162.684  Negative charged surface: 271.261  Volume: 215.375
  Hydrophobic surface: 312.356  Hydrophilic surface: 121.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.