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


NANOSIN-ZINC01508282

 MMsINC code: MMs02195754
Type: Neutral
Formula: C13H6Br2O3
SMILES:   Brc1cc-2c(cc1O)C(=O)c1cc(O)c(Br)cc1-2
InChI:   InChI=1/C13H6Br2O3/c14-9-1-5-6-2-10(15)12(17)4-8(6)13(18)7(5)3-11(9)16/h1-4,16-17H

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)=73.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.996 g/mol  logS: -5.69545  SlogP: 3.8342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00637919  Sterimol/B1: 2.14896  Sterimol/B2: 2.18484  Sterimol/B3: 3.30219
  Sterimol/B4: 6.20759  Sterimol/L: 13.1631 
 
 Surface and Volume Properties
  Accessible surface: 471.132  Positive charged surface: 160.789  Negative charged surface: 298.343  Volume: 245.375
  Hydrophobic surface: 338.888  Hydrophilic surface: 132.244
 
 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: no related molecules available.