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


BACHEM-ZINC02560673

 MMsINC code: MMs00483815
Type: Neutral
Formula: C13H23NO6
SMILES:   O(C(C)(C)C)C(=O)C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/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)=40.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.328 g/mol  logS: -2.08912  SlogP: 1.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845995  Sterimol/B1: 2.2419  Sterimol/B2: 4.36868  Sterimol/B3: 4.60954
  Sterimol/B4: 5.32733  Sterimol/L: 15.4627 
 
 Surface and Volume Properties
  Accessible surface: 533.983  Positive charged surface: 361.633  Negative charged surface: 172.35  Volume: 278
  Hydrophobic surface: 308.897  Hydrophilic surface: 225.086
 
 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


MMs00483816
BACHEM-ZINC02560673