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


BACHEM-ZINC02539207

 MMsINC code: MMs00483516
Type: Neutral
Formula: C12H23NO5
SMILES:   O(C(C)(C)C)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C12H23NO5/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/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)=45.3277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -1.94167  SlogP: 1.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933994  Sterimol/B1: 2.21299  Sterimol/B2: 2.64526  Sterimol/B3: 4.39052
  Sterimol/B4: 7.06285  Sterimol/L: 14.5087 
 
 Surface and Volume Properties
  Accessible surface: 518.562  Positive charged surface: 354.787  Negative charged surface: 163.775  Volume: 260
  Hydrophobic surface: 295.899  Hydrophilic surface: 222.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00483517
BACHEM-ZINC02539207