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


CHEMBRIDGE-ZINC02906121

 MMsINC code: MMs00740346
Type: Neutral
Formula: C16H17NO5
SMILES:   O(CCCOc1ccc([N+](=O)[O-])cc1)c1ccccc1OC
InChI:   InChI=1/C16H17NO5/c1-20-15-5-2-3-6-16(15)22-12-4-11-21-14-9-7-13(8-10-14)17(18)19/h2-3,5-10H,4,11-12H2,1H3

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)=96.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -4.32236  SlogP: 3.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00689716  Sterimol/B1: 2.37802  Sterimol/B2: 2.37851  Sterimol/B3: 2.57434
  Sterimol/B4: 7.18458  Sterimol/L: 18.7668 
 
 Surface and Volume Properties
  Accessible surface: 575.317  Positive charged surface: 345.485  Negative charged surface: 229.832  Volume: 282.625
  Hydrophobic surface: 472.209  Hydrophilic surface: 103.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.