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


PUBCHEM-ZINC05726316

 MMsINC code: MMs03360583
Type: Neutral
Formula: C13H15NO4
SMILES:   O=C1N(CCOC(=O)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H15NO4/c1-7(15)18-5-4-14-12(16)10-8-2-3-9(6-8)11(10)13(14)17/h2-3,8-11H,4-6H2,1H3/t8-,9+,10-,11+

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)=43.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -0.95344  SlogP: 0.3566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12841  Sterimol/B1: 2.25759  Sterimol/B2: 3.71591  Sterimol/B3: 3.96697
  Sterimol/B4: 5.73462  Sterimol/L: 13.223 
 
 Surface and Volume Properties
  Accessible surface: 446.784  Positive charged surface: 309.888  Negative charged surface: 136.896  Volume: 225.875
  Hydrophobic surface: 334.244  Hydrophilic surface: 112.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.