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


OAKWOOD-ZINC04299206

 MMsINC code: MMs02552797
Type: Neutral
Formula: C9H7BrO
SMILES:   Brc1ccc(cc1)C#CCO
InChI:   InChI=1/C9H7BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,7H2

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)=17.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.058 g/mol  logS: -3.17453  SlogP: 1.79291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00956395  Sterimol/B1: 2.37336  Sterimol/B2: 2.37574  Sterimol/B3: 2.45303
  Sterimol/B4: 4.93984  Sterimol/L: 13.7209 
 
 Surface and Volume Properties
  Accessible surface: 389.337  Positive charged surface: 171.706  Negative charged surface: 217.63  Volume: 172.875
  Hydrophobic surface: 296.853  Hydrophilic surface: 92.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.