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


NCID-ZINC01761779

 MMsINC code: MMs02367731
Type: Neutral
Formula: C13H15NO7
SMILES:   O(C(C(OCC)=O)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H15NO7/c1-3-19-12(15)11(13(16)20-4-2)21-10-7-5-9(6-8-10)14(17)18/h5-8,11H,3-4H2,1-2H3

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)=71.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.263 g/mol  logS: -3.69625  SlogP: 1.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753909  Sterimol/B1: 2.46186  Sterimol/B2: 3.4884  Sterimol/B3: 3.5245
  Sterimol/B4: 8.16744  Sterimol/L: 15.9653 
 
 Surface and Volume Properties
  Accessible surface: 541.014  Positive charged surface: 299.337  Negative charged surface: 241.677  Volume: 259.875
  Hydrophobic surface: 341.803  Hydrophilic surface: 199.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.