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


PUBCHEM-ZINC02164822

 MMsINC code: MMs02878511
Type: Neutral
Formula: C17H18N2O6
SMILES:   O(CCCCCOc1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H18N2O6/c20-18(21)14-6-4-8-16(12-14)24-10-2-1-3-11-25-17-9-5-7-15(13-17)19(22)23/h4-9,12-13H,1-3,10-11H2

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)=91.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -5.46575  SlogP: 4.1311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00599516  Sterimol/B1: 2.37336  Sterimol/B2: 2.378  Sterimol/B3: 2.56386
  Sterimol/B4: 5.9363  Sterimol/L: 22.8067 
 
 Surface and Volume Properties
  Accessible surface: 626.954  Positive charged surface: 312.788  Negative charged surface: 314.166  Volume: 309.375
  Hydrophobic surface: 450.301  Hydrophilic surface: 176.653
 
 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.