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


NCID-ZINC01595730

 MMsINC code: MMs02249977
Type: Neutral
Formula: C14H9NO6
SMILES:   O1c2cc([N+](=O)[O-])c(OC(=O)c3ccccc3)cc2OC1
InChI:   InChI=1/C14H9NO6/c16-14(9-4-2-1-3-5-9)21-11-7-13-12(19-8-20-13)6-10(11)15(17)18/h1-7H,8H2

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)=92.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.227 g/mol  logS: -4.24427  SlogP: 2.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762469  Sterimol/B1: 3.19332  Sterimol/B2: 3.57988  Sterimol/B3: 3.90165
  Sterimol/B4: 5.97338  Sterimol/L: 15.4921 
 
 Surface and Volume Properties
  Accessible surface: 478.83  Positive charged surface: 245.634  Negative charged surface: 233.196  Volume: 239.125
  Hydrophobic surface: 330.401  Hydrophilic surface: 148.429
 
 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.