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


CHEMBRIDGE-ZINC00174816

 MMsINC code: MMs00593030
Type: Neutral
Formula: C16H9NO4
SMILES:   O=C1c2c(cccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H9NO4/c18-15-12-6-1-2-7-13(12)16(19)14(15)9-10-4-3-5-11(8-10)17(20)21/h1-9H

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)=94.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.251 g/mol  logS: -5.21708  SlogP: 3.0574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369344  Sterimol/B1: 3.05488  Sterimol/B2: 3.29925  Sterimol/B3: 3.98588
  Sterimol/B4: 4.69308  Sterimol/L: 15.8417 
 
 Surface and Volume Properties
  Accessible surface: 477.405  Positive charged surface: 212.647  Negative charged surface: 264.758  Volume: 245.875
  Hydrophobic surface: 327.356  Hydrophilic surface: 150.049
 
 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.