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


NCID-ZINC01705275

 MMsINC code: MMs02333883
Type: Ionized
Formula: C7H3NO5-2
SMILES:   Oc1cncc(C(=O)[O-])c1C(=O)[O-]
InChI:   InChI=1/C7H5NO5/c9-4-2-8-1-3(6(10)11)5(4)7(12)13/h1-2,9H,(H,10,11)(H,12,13)/p-2

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)=29.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.103 g/mol  logS: -0.22449  SlogP: -2.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487326  Sterimol/B1: 2.65666  Sterimol/B2: 2.76687  Sterimol/B3: 3.03935
  Sterimol/B4: 6.12492  Sterimol/L: 9.28564 
 
 Surface and Volume Properties
  Accessible surface: 312.317  Positive charged surface: 136.037  Negative charged surface: 176.28  Volume: 136
  Hydrophobic surface: 104.362  Hydrophilic surface: 207.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02333882
NCID-ZINC01705275