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


BACHEM-ZINC02556561

 MMsINC code: MMs00483702
Type: Neutral
Formula: C12H23NO5
SMILES:   O(C(C)(C)C)C(=O)C(NC(OC(C)(C)C)=O)CO
InChI:   InChI=1/C12H23NO5/c1-11(2,3)17-9(15)8(7-14)13-10(16)18-12(4,5)6/h8,14H,7H2,1-6H3,(H,13,16)/t8-/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)=51.8541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -2.00882  SlogP: 1.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767418  Sterimol/B1: 1.969  Sterimol/B2: 3.32471  Sterimol/B3: 3.67789
  Sterimol/B4: 6.65942  Sterimol/L: 15.4243 
 
 Surface and Volume Properties
  Accessible surface: 522.344  Positive charged surface: 376.117  Negative charged surface: 146.227  Volume: 258.25
  Hydrophobic surface: 317.183  Hydrophilic surface: 205.161
 
 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: no related molecules available.