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


CHEMBRIDGE-ZINC03624125

 MMsINC code: MMs00753984
Type: Neutral
Formula: C11H12N2O7
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(O[N+](=O)[O-])CC
InChI:   InChI=1/C11H12N2O7/c1-2-9(20-13(16)17)7-5-10-11(19-4-3-18-10)6-8(7)12(14)15/h5-6,9H,2-4H2,1H3/t9-/m0/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)=95.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.224 g/mol  logS: -3.82074  SlogP: 2.1209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830327  Sterimol/B1: 2.45982  Sterimol/B2: 4.35634  Sterimol/B3: 4.70756
  Sterimol/B4: 5.52482  Sterimol/L: 13.0042 
 
 Surface and Volume Properties
  Accessible surface: 449.669  Positive charged surface: 239.191  Negative charged surface: 210.478  Volume: 227.625
  Hydrophobic surface: 268.4  Hydrophilic surface: 181.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.