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


ASINEX-ZINC03898628

 MMsINC code: MMs00292699
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-2-4-8(5-3-7)14(18)19/h2-6,9-13,15-17H,1H3/t6-,9-,10+,11+,12-/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)=107.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -1.86337  SlogP: -0.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985566  Sterimol/B1: 2.21399  Sterimol/B2: 2.42904  Sterimol/B3: 4.57257
  Sterimol/B4: 6.25089  Sterimol/L: 14.8198 
 
 Surface and Volume Properties
  Accessible surface: 485.352  Positive charged surface: 268.838  Negative charged surface: 216.514  Volume: 245.625
  Hydrophobic surface: 248.152  Hydrophilic surface: 237.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.