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


ASINEX-ZINC03057418

 MMsINC code: MMs00284326
Type: Ionized
Formula: C12H13N2O6-
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C12H14N2O6/c15-11(16)2-1-7-13-12(17)20-8-9-3-5-10(6-4-9)14(18)19/h3-6H,1-2,7-8H2,(H,13,17)(H,15,16)/p-1

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)=15.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.244 g/mol  logS: -2.73804  SlogP: 0.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530791  Sterimol/B1: 2.48329  Sterimol/B2: 3.76358  Sterimol/B3: 4.85446
  Sterimol/B4: 4.91772  Sterimol/L: 18.1934 
 
 Surface and Volume Properties
  Accessible surface: 520.236  Positive charged surface: 272.209  Negative charged surface: 248.027  Volume: 242.25
  Hydrophobic surface: 270.32  Hydrophilic surface: 249.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00284325
ASINEX-ZINC03057418