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


AURORAFEINCHEMIE-ZINC05345278

 MMsINC code: MMs00473956
Type: Neutral
Formula: C10H20N2O4
SMILES:   OC(CNC(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O4/c1-6(2)4-8(9(14)15)12-10(16)11-5-7(3)13/h6-8,13H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-,8+/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)=7.66639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -1.28426  SlogP: 0.1657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0917946  Sterimol/B1: 2.00548  Sterimol/B2: 3.11309  Sterimol/B3: 4.80351
  Sterimol/B4: 6.76335  Sterimol/L: 14.2374 
 
 Surface and Volume Properties
  Accessible surface: 484.561  Positive charged surface: 337.042  Negative charged surface: 147.519  Volume: 228.125
  Hydrophobic surface: 236.822  Hydrophilic surface: 247.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00473957
AURORAFEINCHEMIE-ZINC05345278