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


CHEMBRIDGE-ZINC03884578

 MMsINC code: MMs00756575
Type: Ionized
Formula: C13H15N2O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1
InChI:   InChI=1/C13H16N2O4/c16-13(17)10-5-6-11(12(9-10)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)/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)=74.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.273 g/mol  logS: -3.28829  SlogP: 1.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129631  Sterimol/B1: 2.48103  Sterimol/B2: 3.28886  Sterimol/B3: 4.10008
  Sterimol/B4: 6.03112  Sterimol/L: 13.6781 
 
 Surface and Volume Properties
  Accessible surface: 446.82  Positive charged surface: 253.571  Negative charged surface: 193.248  Volume: 240.75
  Hydrophobic surface: 287.831  Hydrophilic surface: 158.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00756574
CHEMBRIDGE-ZINC03884578