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


MAYBRIDGE-ZINC04336864

 MMsINC code: MMs02168973
Type: Neutral
Formula: C12H16N2O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-2-1-3-7(4-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,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)=103.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.267 g/mol  logS: -1.33362  SlogP: -1.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100308  Sterimol/B1: 2.38577  Sterimol/B2: 4.45698  Sterimol/B3: 5.26902
  Sterimol/B4: 5.662  Sterimol/L: 15.0532 
 
 Surface and Volume Properties
  Accessible surface: 506.238  Positive charged surface: 295.26  Negative charged surface: 210.978  Volume: 250.5
  Hydrophobic surface: 233.618  Hydrophilic surface: 272.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.