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


FRINTON-ZINC02168726

 MMsINC code: MMs01727984
Type: Neutral
Formula: C11H15NO3
SMILES:   O(CCCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H15NO3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3

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)=46.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -3.78491  SlogP: 3.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017598  Sterimol/B1: 2.37525  Sterimol/B2: 2.37676  Sterimol/B3: 3.13413
  Sterimol/B4: 4.72536  Sterimol/L: 16.4578 
 
 Surface and Volume Properties
  Accessible surface: 448.437  Positive charged surface: 260.193  Negative charged surface: 188.244  Volume: 206.625
  Hydrophobic surface: 337.697  Hydrophilic surface: 110.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.