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


CHEMBRIDGE-ZINC03682086

 MMsINC code: MMs00754184
Type: Neutral
Formula: C14H20BrNO
SMILES:   Brc1ccccc1OCCCCN1CCCC1
InChI:   InChI=1/C14H20BrNO/c15-13-7-1-2-8-14(13)17-12-6-5-11-16-9-3-4-10-16/h1-2,7-8H,3-6,9-12H2

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)=40.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.224 g/mol  logS: -3.37946  SlogP: 3.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283647  Sterimol/B1: 2.53091  Sterimol/B2: 2.71188  Sterimol/B3: 3.45706
  Sterimol/B4: 6.67571  Sterimol/L: 16.914 
 
 Surface and Volume Properties
  Accessible surface: 532.292  Positive charged surface: 343.3  Negative charged surface: 188.992  Volume: 270.25
  Hydrophobic surface: 527.93  Hydrophilic surface: 4.3620000000001
 
 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


MMs00754185
CHEMBRIDGE-ZINC03682086