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


CHEMBRIDGE-ZINC02898347

 MMsINC code: MMs00738309
Type: Neutral
Formula: C13H20BrNO2
SMILES:   Brc1ccc(OCCCCCNCCO)cc1
InChI:   InChI=1/C13H20BrNO2/c14-12-4-6-13(7-5-12)17-11-3-1-2-8-15-9-10-16/h4-7,15-16H,1-3,8-11H2

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)=37.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.212 g/mol  logS: -2.69536  SlogP: 2.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164948  Sterimol/B1: 2.43923  Sterimol/B2: 2.55139  Sterimol/B3: 2.89906
  Sterimol/B4: 5.28627  Sterimol/L: 19.8473 
 
 Surface and Volume Properties
  Accessible surface: 558.656  Positive charged surface: 361.952  Negative charged surface: 196.704  Volume: 270.125
  Hydrophobic surface: 483.523  Hydrophilic surface: 75.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00738310
CHEMBRIDGE-ZINC02898347