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


OAKWOOD-ZINC04312748

 MMsINC code: MMs02553008
Type: Ionized
Formula: C7H9N2O4-
SMILES:   O=C1N(C)C(=O)N(C)C1CC(=O)[O-]
InChI:   InChI=1/C7H10N2O4/c1-8-4(3-5(10)11)6(12)9(2)7(8)13/h4H,3H2,1-2H3,(H,10,11)/p-1/t4-/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)=-16.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.159 g/mol  logS: -0.06671  SlogP: -1.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133169  Sterimol/B1: 2.31267  Sterimol/B2: 2.91277  Sterimol/B3: 3.07575
  Sterimol/B4: 6.75378  Sterimol/L: 9.89215 
 
 Surface and Volume Properties
  Accessible surface: 354.905  Positive charged surface: 227.727  Negative charged surface: 127.178  Volume: 159
  Hydrophobic surface: 188.705  Hydrophilic surface: 166.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02553007
OAKWOOD-ZINC04312748