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


PUBCHEM-ZINC00400089

 MMsINC code: MMs02675395
Type: Neutral
Formula: C11H13BrO2
SMILES:   Brc1ccccc1OC1OCCCC1
InChI:   InChI=1/C11H13BrO2/c12-9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-2,5-6,11H,3-4,7-8H2/t11-/m0/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)=40.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.127 g/mol  logS: -3.30317  SlogP: 3.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598953  Sterimol/B1: 2.53608  Sterimol/B2: 2.65258  Sterimol/B3: 3.35295
  Sterimol/B4: 6.69755  Sterimol/L: 12.1556 
 
 Surface and Volume Properties
  Accessible surface: 429.93  Positive charged surface: 246.712  Negative charged surface: 183.218  Volume: 210.875
  Hydrophobic surface: 420.519  Hydrophilic surface: 9.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.