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


NCID-ZINC01563023

 MMsINC code: MMs02224855
Type: Neutral
Formula: C8H12Cl2N2O2
SMILES:   ClC(Cl)C(=O)N1CCCC1C(=O)NC
InChI:   InChI=1/C8H12Cl2N2O2/c1-11-7(13)5-3-2-4-12(5)8(14)6(9)10/h5-6H,2-4H2,1H3,(H,11,13)/t5-/m0/s1

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)=70.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.102 g/mol  logS: -1.79336  SlogP: 0.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945818  Sterimol/B1: 2.65249  Sterimol/B2: 3.18021  Sterimol/B3: 5.11531
  Sterimol/B4: 5.15304  Sterimol/L: 12.0426 
 
 Surface and Volume Properties
  Accessible surface: 411.286  Positive charged surface: 242.239  Negative charged surface: 169.047  Volume: 198.875
  Hydrophobic surface: 234.16  Hydrophilic surface: 177.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.