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


CHEMBRIDGE-ZINC03462026

 MMsINC code: MMs00753444
Type: Neutral
Formula: C13H20BrNO2
SMILES:   Brc1cc(OCCCNCCCOC)ccc1
InChI:   InChI=1/C13H20BrNO2/c1-16-9-3-7-15-8-4-10-17-13-6-2-5-12(14)11-13/h2,5-6,11,15H,3-4,7-10H2,1H3

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)=29.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.212 g/mol  logS: -2.83877  SlogP: 2.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130933  Sterimol/B1: 2.39734  Sterimol/B2: 2.41668  Sterimol/B3: 4.13421
  Sterimol/B4: 5.22115  Sterimol/L: 19.5086 
 
 Surface and Volume Properties
  Accessible surface: 565.79  Positive charged surface: 379.99  Negative charged surface: 185.8  Volume: 271.625
  Hydrophobic surface: 530.257  Hydrophilic surface: 35.533
 
 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


MMs00753445
CHEMBRIDGE-ZINC03462026