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


SIAL-ZINC05316337

 MMsINC code: MMs03929192
Type: Tautomer
Formula: C14H16N2O5
SMILES:   O=C(\C=C(\O)/CCC(=O)Nc1ccccc1[N+](=O)[O-])CC
InChI:   InChI=1/C14H16N2O5/c1-2-10(17)9-11(18)7-8-14(19)15-12-5-3-4-6-13(12)16(20)21/h3-6,9,18H,2,7-8H2,1H3,(H,15,19)/b11-9+

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)=85.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.291 g/mol  logS: -2.86142  SlogP: 2.7345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853617  Sterimol/B1: 2.23012  Sterimol/B2: 2.59071  Sterimol/B3: 4.86059
  Sterimol/B4: 7.66709  Sterimol/L: 14.8416 
 
 Surface and Volume Properties
  Accessible surface: 527.075  Positive charged surface: 290.428  Negative charged surface: 236.646  Volume: 265
  Hydrophobic surface: 348.283  Hydrophilic surface: 178.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs03929189
SIAL-ZINC05316337