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


SIAL-ZINC02583596

 MMsINC code: MMs03914645
Type: Neutral
Formula: C8H16N2O4
SMILES:   O(C(C)(C)C)C(=O)NCC(N)C(O)=O
InChI:   InChI=1/C8H16N2O4/c1-8(2,3)14-7(13)10-4-5(9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)/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)=27.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.50876  SlogP: -0.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831984  Sterimol/B1: 2.11433  Sterimol/B2: 2.63269  Sterimol/B3: 4.0157
  Sterimol/B4: 5.09387  Sterimol/L: 13.3778 
 
 Surface and Volume Properties
  Accessible surface: 426.947  Positive charged surface: 294.491  Negative charged surface: 132.456  Volume: 192.125
  Hydrophobic surface: 182.889  Hydrophilic surface: 244.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.