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


ENAMINE-ZINC03225693

 MMsINC code: MMs01315904
Type: Neutral
Formula: C11H15ClN2O3
SMILES:   ClCCNC(=O)Nc1cc(OC)cc(OC)c1
InChI:   InChI=1/C11H15ClN2O3/c1-16-9-5-8(6-10(7-9)17-2)14-11(15)13-4-3-12/h5-7H,3-4H2,1-2H3,(H2,13,14,15)

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)=41.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.705 g/mol  logS: -2.29423  SlogP: 2.0641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217028  Sterimol/B1: 2.48968  Sterimol/B2: 2.5624  Sterimol/B3: 3.04203
  Sterimol/B4: 6.80578  Sterimol/L: 16.07 
 
 Surface and Volume Properties
  Accessible surface: 498.723  Positive charged surface: 346.41  Negative charged surface: 152.313  Volume: 235.625
  Hydrophobic surface: 338.078  Hydrophilic surface: 160.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.