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


PUBCHEM-ZINC06536218

 MMsINC code: MMs03787140
Type: Neutral
Formula: C15H14N2O7
SMILES:   O(CC(O)COc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O7/c18-13(9-23-14-5-1-11(2-6-14)16(19)20)10-24-15-7-3-12(4-8-15)17(21)22/h1-8,13,18H,9-10H2

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)=115.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.284 g/mol  logS: -4.6579  SlogP: 2.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116344  Sterimol/B1: 2.14989  Sterimol/B2: 3.24877  Sterimol/B3: 3.53715
  Sterimol/B4: 5.08635  Sterimol/L: 20.4203 
 
 Surface and Volume Properties
  Accessible surface: 575.233  Positive charged surface: 260.973  Negative charged surface: 314.261  Volume: 281.875
  Hydrophobic surface: 355.706  Hydrophilic surface: 219.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.