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


ALFAAESAR-ZINC02574308

 MMsINC code: MMs00024015
Type: Ionized
Formula: C9H8BrO2-
SMILES:   Brc1cc(ccc1)CCC(=O)[O-]
InChI:   InChI=1/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)/p-1

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)=18.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.065 g/mol  logS: -2.64851  SlogP: 1.13157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089384  Sterimol/B1: 2.44325  Sterimol/B2: 2.94197  Sterimol/B3: 3.04051
  Sterimol/B4: 6.18191  Sterimol/L: 11.6173 
 
 Surface and Volume Properties
  Accessible surface: 385.052  Positive charged surface: 152.191  Negative charged surface: 232.862  Volume: 178.125
  Hydrophobic surface: 285.791  Hydrophilic surface: 99.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs00024014
ALFAAESAR-ZINC02574308