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


BACHEM-ZINC02526297

 MMsINC code: MMs00483464
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)CC(N)C(OC)=O
InChI:   InChI=1/C9H17NO4/c1-9(2,3)14-7(11)5-6(10)8(12)13-4/h6H,5,10H2,1-4H3/t6-/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)=50.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.96179  SlogP: 0.2185  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820063  Sterimol/B1: 2.89228  Sterimol/B2: 3.26743  Sterimol/B3: 3.62575
  Sterimol/B4: 4.8258  Sterimol/L: 13.7356 
 
 Surface and Volume Properties
  Accessible surface: 436.059  Positive charged surface: 316.063  Negative charged surface: 119.996  Volume: 199.5
  Hydrophobic surface: 277.338  Hydrophilic surface: 158.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.