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


ASINEX-ZINC00810226

 MMsINC code: MMs00174977
Type: Ionized
Formula: C9H6NO6-
SMILES:   O1c2c(OCC1C(=O)[O-])cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H7NO6/c11-9(12)8-4-15-7-3-5(10(13)14)1-2-6(7)16-8/h1-3,8H,4H2,(H,11,12)/p-1/t8-/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)=61.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.148 g/mol  logS: -2.681  SlogP: -0.5155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371333  Sterimol/B1: 2.71624  Sterimol/B2: 2.90818  Sterimol/B3: 3.08842
  Sterimol/B4: 4.86842  Sterimol/L: 12.788 
 
 Surface and Volume Properties
  Accessible surface: 378.744  Positive charged surface: 160.976  Negative charged surface: 217.768  Volume: 174
  Hydrophobic surface: 188.621  Hydrophilic surface: 190.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00174976
ASINEX-ZINC00810226