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


ENAMINE-ZINC03388144

 MMsINC code: MMs01411992
Type: Neutral
Formula: C12H14N2O4
SMILES:   O(C(=O)c1ccc(cc1)C)CC(=O)NC(=O)NC
InChI:   InChI=1/C12H14N2O4/c1-8-3-5-9(6-4-8)11(16)18-7-10(15)14-12(17)13-2/h3-6H,7H2,1-2H3,(H2,13,14,15,17)

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)=31.1655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -2.64163  SlogP: 0.60742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00683371  Sterimol/B1: 2.37738  Sterimol/B2: 2.51213  Sterimol/B3: 2.72527
  Sterimol/B4: 5.37584  Sterimol/L: 17.9922 
 
 Surface and Volume Properties
  Accessible surface: 501.823  Positive charged surface: 332.03  Negative charged surface: 169.794  Volume: 232.875
  Hydrophobic surface: 347.852  Hydrophilic surface: 153.971
 
 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.