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


BACHEM-ZINC02391157

 MMsINC code: MMs00483120
Type: Neutral
Formula: C13H23NO6
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C13H23NO6/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,16,17)/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)=43.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.328 g/mol  logS: -2.08912  SlogP: 1.6961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087502  Sterimol/B1: 2.45197  Sterimol/B2: 2.71334  Sterimol/B3: 4.16497
  Sterimol/B4: 8.51847  Sterimol/L: 14.5489 
 
 Surface and Volume Properties
  Accessible surface: 551.607  Positive charged surface: 370.281  Negative charged surface: 181.325  Volume: 276.25
  Hydrophobic surface: 313.248  Hydrophilic surface: 238.359
 
 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


MMs00483121
BACHEM-ZINC02391157