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


PUBCHEM-ZINC02526790

 MMsINC code: MMs02893800
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)=C)C(O)=O
InChI:   InChI=1/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t8-/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)=33.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.8394  SlogP: 1.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126145  Sterimol/B1: 2.45893  Sterimol/B2: 2.56207  Sterimol/B3: 4.22148
  Sterimol/B4: 7.64836  Sterimol/L: 12.1989 
 
 Surface and Volume Properties
  Accessible surface: 462.958  Positive charged surface: 293.337  Negative charged surface: 169.621  Volume: 228.625
  Hydrophobic surface: 265.421  Hydrophilic surface: 197.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02893801
PUBCHEM-ZINC02526790