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


APOLLO-ZINC04277340

 MMsINC code: MMs00057673
Type: Neutral
Formula: C9H6BrClO
SMILES:   Brc1cc2cc(oc2cc1)CCl
InChI:   InChI=1/C9H6BrClO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5H2

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)=26.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.503 g/mol  logS: -4.81236  SlogP: 4.2005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282623  Sterimol/B1: 2.20788  Sterimol/B2: 3.24458  Sterimol/B3: 3.57796
  Sterimol/B4: 4.67102  Sterimol/L: 12.5433 
 
 Surface and Volume Properties
  Accessible surface: 389.344  Positive charged surface: 138.956  Negative charged surface: 244.302  Volume: 180.125
  Hydrophobic surface: 296.024  Hydrophilic surface: 93.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.