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


PUBCHEM-ZINC00239930

 MMsINC code: MMs02644404
Type: Neutral
Formula: C15H20N2O4
SMILES:   O(C(=O)C1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C15H20N2O4/c1-2-21-15(18)13-7-9-16(10-8-13)11-12-3-5-14(6-4-12)17(19)20/h3-6,13H,2,7-11H2,1H3

Download   format file 
Drug Similarity  |  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)=54.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -3.0908  SlogP: 2.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752668  Sterimol/B1: 2.91279  Sterimol/B2: 3.46888  Sterimol/B3: 3.79076
  Sterimol/B4: 7.01715  Sterimol/L: 16.5794 
 
 Surface and Volume Properties
  Accessible surface: 545.428  Positive charged surface: 350.381  Negative charged surface: 195.047  Volume: 276.875
  Hydrophobic surface: 401.159  Hydrophilic surface: 144.269
 
 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


MMs02644405
PUBCHEM-ZINC00239930