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


ASINEX-ZINC00315121

 MMsINC code: MMs00116926
Type: Ionized
Formula: C13H6NO5-
SMILES:   O=C1N(O)C(=O)c2c3c1ccc(c3ccc2)C(=O)[O-]
InChI:   InChI=1/C13H7NO5/c15-11-8-3-1-2-6-7(13(17)18)4-5-9(10(6)8)12(16)14(11)19/h1-5,19H,(H,17,18)/p-1

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)=68.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.193 g/mol  logS: -3.95184  SlogP: 0.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00761964  Sterimol/B1: 2.44385  Sterimol/B2: 2.54382  Sterimol/B3: 2.69247
  Sterimol/B4: 7.64259  Sterimol/L: 12.2129 
 
 Surface and Volume Properties
  Accessible surface: 402.844  Positive charged surface: 160.194  Negative charged surface: 231.855  Volume: 208.5
  Hydrophobic surface: 190.829  Hydrophilic surface: 212.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00116925
ASINEX-ZINC00315121