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


ASINEX-ZINC00110755

 MMsINC code: MMs00076596
Type: Neutral
Formula: C12H15ClN2O3
SMILES:   ClC=1CC2C(CC=1)C(=O)N(CC(=O)N(C)C)C2=O
InChI:   InChI=1/C12H15ClN2O3/c1-14(2)10(16)6-15-11(17)8-4-3-7(13)5-9(8)12(15)18/h3,8-9H,4-6H2,1-2H3/t8-,9-/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)=21.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.716 g/mol  logS: -1.02214  SlogP: 0.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959914  Sterimol/B1: 2.23376  Sterimol/B2: 3.01929  Sterimol/B3: 4.60794
  Sterimol/B4: 4.82923  Sterimol/L: 14.6822 
 
 Surface and Volume Properties
  Accessible surface: 472.059  Positive charged surface: 304.514  Negative charged surface: 167.545  Volume: 239.5
  Hydrophobic surface: 358.991  Hydrophilic surface: 113.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.