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


CHEMBRIDGE-ZINC04477781

 MMsINC code: MMs00770036
Type: Neutral
Formula: C12H12N2O8
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C12H12N2O8/c15-10(16)5-13(6-11(17)18)12(19)22-7-8-1-3-9(4-2-8)14(20)21/h1-4H,5-7H2,(H,15,16)(H,17,18)

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)=47.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.234 g/mol  logS: -2.28375  SlogP: 0.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898589  Sterimol/B1: 2.2835  Sterimol/B2: 3.01343  Sterimol/B3: 4.12122
  Sterimol/B4: 7.12754  Sterimol/L: 15.9656 
 
 Surface and Volume Properties
  Accessible surface: 529.743  Positive charged surface: 273.244  Negative charged surface: 256.5  Volume: 252.5
  Hydrophobic surface: 222.465  Hydrophilic surface: 307.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00770037
CHEMBRIDGE-ZINC04477781