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


NCID-ZINC01718830

 MMsINC code: MMs02344097
Type: Ionized
Formula: C7H3NO5-2
SMILES:   O=C([O-])c1[n+]([O-])c(ccc1)C(=O)[O-]
InChI:   InChI=1/C7H5NO5/c9-6(10)4-2-1-3-5(7(11)12)8(4)13/h1-3H,(H,9,10)(H,11,12)/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)=35.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.103 g/mol  logS: -1.22557  SlogP: -2.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803717  Sterimol/B1: 2.57161  Sterimol/B2: 2.94484  Sterimol/B3: 2.94526
  Sterimol/B4: 5.90694  Sterimol/L: 9.6756 
 
 Surface and Volume Properties
  Accessible surface: 329.293  Positive charged surface: 85.5337  Negative charged surface: 243.759  Volume: 137.875
  Hydrophobic surface: 118.705  Hydrophilic surface: 210.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02344096
NCID-ZINC01718830