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


KEYORGANICS-ZINC03134348

 MMsINC code: MMs02113472
Type: Neutral
Formula: C10H11NO4
SMILES:   O(C(C(=O)C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO4/c1-7(12)8(2)15-10-5-3-9(4-6-10)11(13)14/h3-6,8H,1-2H3/t8-/m1/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)=66.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -2.89141  SlogP: 1.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788749  Sterimol/B1: 2.2717  Sterimol/B2: 2.89682  Sterimol/B3: 4.83071
  Sterimol/B4: 4.94137  Sterimol/L: 13.8794 
 
 Surface and Volume Properties
  Accessible surface: 411.788  Positive charged surface: 197.052  Negative charged surface: 214.737  Volume: 189.5
  Hydrophobic surface: 264.921  Hydrophilic surface: 146.867
 
 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.