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


ACROSORGANICS-ZINC00162465

 MMsINC code: MMs00006018
Type: Neutral
Formula: C9H9NO4
SMILES:   O1CC1COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2/t9-/m0/s1

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)=56.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -2.51697  SlogP: 1.3724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0150689  Sterimol/B1: 2.35841  Sterimol/B2: 2.91494  Sterimol/B3: 2.93608
  Sterimol/B4: 4.83649  Sterimol/L: 14.0174 
 
 Surface and Volume Properties
  Accessible surface: 393.942  Positive charged surface: 178.878  Negative charged surface: 215.064  Volume: 170.875
  Hydrophobic surface: 275.304  Hydrophilic surface: 118.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.