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


CHEMBRIDGE-ZINC03896785

 MMsINC code: MMs00756819
Type: Neutral
Formula: C14H7BrO2
SMILES:   Brc1c2c(ccc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H7BrO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H

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)=64.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.112 g/mol  logS: -4.97539  SlogP: 3.2245  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.63306e-06  Sterimol/B1: 2.16434  Sterimol/B2: 2.16766  Sterimol/B3: 3.76953
  Sterimol/B4: 6.04518  Sterimol/L: 12.2476 
 
 Surface and Volume Properties
  Accessible surface: 422.07  Positive charged surface: 179.861  Negative charged surface: 242.209  Volume: 223.375
  Hydrophobic surface: 363.316  Hydrophilic surface: 58.754
 
 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: no related molecules available.