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


ENAMINE-ZINC03315446

 MMsINC code: MMs01366624
Type: Neutral
Formula: C13H8BrCl2NO4
SMILES:   Brc1oc(cc1)C(OCC(=O)Nc1cc(Cl)ccc1Cl)=O
InChI:   InChI=1/C13H8BrCl2NO4/c14-11-4-3-10(21-11)13(19)20-6-12(18)17-9-5-7(15)1-2-8(9)16/h1-5H,6H2,(H,17,18)

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)=63.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.02 g/mol  logS: -6.38484  SlogP: 4.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109574  Sterimol/B1: 2.84046  Sterimol/B2: 2.85528  Sterimol/B3: 4.43693
  Sterimol/B4: 5.81102  Sterimol/L: 16.6236 
 
 Surface and Volume Properties
  Accessible surface: 568.403  Positive charged surface: 193.688  Negative charged surface: 374.715  Volume: 282
  Hydrophobic surface: 475.244  Hydrophilic surface: 93.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.