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


BACHEM-ZINC02391034

 MMsINC code: MMs00483047
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)N(C(CC(C)C)C(O)=O)C
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/t9-/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)=38.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.27083  SlogP: 2.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187992  Sterimol/B1: 2.55829  Sterimol/B2: 3.01446  Sterimol/B3: 4.17512
  Sterimol/B4: 7.1161  Sterimol/L: 12.5711 
 
 Surface and Volume Properties
  Accessible surface: 484.563  Positive charged surface: 343.016  Negative charged surface: 141.547  Volume: 254.625
  Hydrophobic surface: 299.974  Hydrophilic surface: 184.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00483048
BACHEM-ZINC02391034