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


NCID-ZINC05552657

 MMsINC code: MMs02474678
Type: Neutral
Formula: C13H16N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C(/C(=O)CCN(C)C)\C(=O)C
InChI:   InChI=1/C13H16N2O5/c1-9(16)11(12(17)6-7-14(2)3)8-10-4-5-13(20-10)15(18)19/h4-5,8H,6-7H2,1-3H3/b11-8+

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)=64.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -3.17678  SlogP: 1.681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369743  Sterimol/B1: 2.3904  Sterimol/B2: 2.47607  Sterimol/B3: 4.0042
  Sterimol/B4: 6.1049  Sterimol/L: 16.4704 
 
 Surface and Volume Properties
  Accessible surface: 504.334  Positive charged surface: 304.162  Negative charged surface: 200.172  Volume: 255
  Hydrophobic surface: 353.164  Hydrophilic surface: 151.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02474679
NCID-ZINC05552657