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


PUBCHEM-ZINC03995770

 MMsINC code: MMs03086487
Type: Ionized
Formula: C7H6NO6-3
SMILES:   O=C([O-])C1C(C(N)C(=O)[O-])C1C(=O)[O-]
InChI:   InChI=1/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t2-,3-,4+/m1/s1

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)=81.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.126 g/mol  logS: 0.2111  SlogP: -5.5744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246587  Sterimol/B1: 2.75688  Sterimol/B2: 3.77549  Sterimol/B3: 4.33814
  Sterimol/B4: 5.17509  Sterimol/L: 9.93343 
 
 Surface and Volume Properties
  Accessible surface: 350.186  Positive charged surface: 125.459  Negative charged surface: 224.727  Volume: 156.25
  Hydrophobic surface: 48.5841  Hydrophilic surface: 301.6019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03086486
PUBCHEM-ZINC03995770