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


NCID-ZINC05104244

 MMsINC code: MMs02440586
Type: Ionized
Formula: C11H19N2O3-
SMILES:   O=C1N(CC(=O)[O-])C(NC1CC(C)C)(C)C
InChI:   InChI=1/C11H20N2O3/c1-7(2)5-8-10(16)13(6-9(14)15)11(3,4)12-8/h7-8,12H,5-6H2,1-4H3,(H,14,15)/p-1/t8-/m1/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)=29.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.09899  SlogP: -0.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155622  Sterimol/B1: 2.67579  Sterimol/B2: 3.31534  Sterimol/B3: 5.08008
  Sterimol/B4: 5.08668  Sterimol/L: 13.4392 
 
 Surface and Volume Properties
  Accessible surface: 441.27  Positive charged surface: 281.512  Negative charged surface: 159.758  Volume: 228.5
  Hydrophobic surface: 254.759  Hydrophilic surface: 186.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02440585
NCID-ZINC05104244