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


PUBCHEM-ZINC02510694

 MMsINC code: MMs02890989
Type: Neutral
Formula: C7H8BrNO2
SMILES:   Brc1cc(OCCO)cnc1
InChI:   InChI=1/C7H8BrNO2/c8-6-3-7(5-9-4-6)11-2-1-10/h3-5,10H,1-2H2

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)=45.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.05 g/mol  logS: -1.06497  SlogP: 1.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353077  Sterimol/B1: 2.51596  Sterimol/B2: 2.79093  Sterimol/B3: 2.99881
  Sterimol/B4: 4.53133  Sterimol/L: 12.0309 
 
 Surface and Volume Properties
  Accessible surface: 370.672  Positive charged surface: 222.706  Negative charged surface: 147.966  Volume: 162
  Hydrophobic surface: 297.669  Hydrophilic surface: 73.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.