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


BACHEM-ZINC02555099

 MMsINC code: MMs00483657
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(C)(C)C)C(=O)CC(N)C(O)=O
InChI:   InChI=1/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/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)=40.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.54946  SlogP: 0.1301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115243  Sterimol/B1: 2.09395  Sterimol/B2: 2.65679  Sterimol/B3: 4.35738
  Sterimol/B4: 4.79632  Sterimol/L: 12.4021 
 
 Surface and Volume Properties
  Accessible surface: 399.696  Positive charged surface: 261.644  Negative charged surface: 138.052  Volume: 181
  Hydrophobic surface: 184.551  Hydrophilic surface: 215.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.