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


ALFAAESAR-ZINC02504644

 MMsINC code: MMs00023196
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)=O)C1CCCCC1
InChI:   InChI=1/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/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)=38.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -2.99177  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929324  Sterimol/B1: 1.98291  Sterimol/B2: 3.72287  Sterimol/B3: 4.74538
  Sterimol/B4: 5.06709  Sterimol/L: 14.6844 
 
 Surface and Volume Properties
  Accessible surface: 495.78  Positive charged surface: 358.374  Negative charged surface: 137.406  Volume: 254.625
  Hydrophobic surface: 336.538  Hydrophilic surface: 159.242
 
 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


MMs00023197
ALFAAESAR-ZINC02504644