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


ENAMINE-ZINC03284958

 MMsINC code: MMs01350041
Type: Neutral
Formula: C9H8BrClO
SMILES:   BrC(C(=O)c1cc(Cl)ccc1)C
InChI:   InChI=1/C9H8BrClO/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6H,1H3/t6-/m0/s1

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)=38.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.519 g/mol  logS: -3.84482  SlogP: 3.726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824163  Sterimol/B1: 2.13264  Sterimol/B2: 4.36842  Sterimol/B3: 4.48297
  Sterimol/B4: 4.51777  Sterimol/L: 11.25 
 
 Surface and Volume Properties
  Accessible surface: 384.969  Positive charged surface: 131.78  Negative charged surface: 253.189  Volume: 186.375
  Hydrophobic surface: 254.958  Hydrophilic surface: 130.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.