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


BACHEM-ZINC01541834

 MMsINC code: MMs00482176
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(=O)C(NC(=O)C(N)CC(C)C)CO
InChI:   InChI=1/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/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)=43.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.80719  SlogP: -1.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119456  Sterimol/B1: 2.54886  Sterimol/B2: 3.06509  Sterimol/B3: 4.14754
  Sterimol/B4: 5.41438  Sterimol/L: 12.7856 
 
 Surface and Volume Properties
  Accessible surface: 448.745  Positive charged surface: 318.098  Negative charged surface: 130.647  Volume: 209.5
  Hydrophobic surface: 190.065  Hydrophilic surface: 258.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.