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


IBS-ZINC04825631

 MMsINC code: MMs01899068
Type: Neutral
Formula: C11H11NO4
SMILES:   O1CC=CCOC1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H11NO4/c13-12(14)10-5-3-9(4-6-10)11-15-7-1-2-8-16-11/h1-6,11H,7-8H2

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)=56.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.212 g/mol  logS: -2.96934  SlogP: 2.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585101  Sterimol/B1: 2.64412  Sterimol/B2: 2.65804  Sterimol/B3: 3.6799
  Sterimol/B4: 4.94158  Sterimol/L: 13.0351 
 
 Surface and Volume Properties
  Accessible surface: 415.749  Positive charged surface: 228.334  Negative charged surface: 187.415  Volume: 198.25
  Hydrophobic surface: 260.263  Hydrophilic surface: 155.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.