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


PUBCHEM-ZINC02045136

 MMsINC code: MMs02864567
Type: Neutral
Formula: C13H23NO6S
SMILES:   S(C(C(NCCC(OC)=O)C(O)=O)(C)C)CCC(OC)=O
InChI:   InChI=1/C13H23NO6S/c1-13(2,21-8-6-10(16)20-4)11(12(17)18)14-7-5-9(15)19-3/h11,14H,5-8H2,1-4H3,(H,17,18)/t11-/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)=62.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.394 g/mol  logS: -1.5798  SlogP: 0.6672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0391701  Sterimol/B1: 2.02006  Sterimol/B2: 3.61505  Sterimol/B3: 4.99832
  Sterimol/B4: 5.03822  Sterimol/L: 20.8179 
 
 Surface and Volume Properties
  Accessible surface: 590.612  Positive charged surface: 433.396  Negative charged surface: 157.217  Volume: 299.625
  Hydrophobic surface: 377.872  Hydrophilic surface: 212.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02864568
PUBCHEM-ZINC02045136