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


PUBCHEM-ZINC05631656

 MMsINC code: MMs03329559
Type: Ionized
Formula: C8H11N2O5-
SMILES:   O=C(N)CC(NC(=O)\C=C(/O)\C)C(=O)[O-]
InChI:   InChI=1/C8H12N2O5/c1-4(11)2-7(13)10-5(8(14)15)3-6(9)12/h2,5,11H,3H2,1H3,(H2,9,12)(H,10,13)(H,14,15)/p-1/b4-2-/t5-/m0/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)=4.88916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.185 g/mol  logS: -0.36714  SlogP: -2.4417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964809  Sterimol/B1: 2.68284  Sterimol/B2: 3.31275  Sterimol/B3: 4.42989
  Sterimol/B4: 4.84868  Sterimol/L: 12.0648 
 
 Surface and Volume Properties
  Accessible surface: 407.155  Positive charged surface: 214.964  Negative charged surface: 192.191  Volume: 185
  Hydrophobic surface: 164.859  Hydrophilic surface: 242.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03329552
PUBCHEM-ZINC05631656