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


PUBCHEM-ZINC02040984

 MMsINC code: MMs02862982
Type: Ionized
Formula: C14H29O4S-
SMILES:   S(OC(CC(C)C)CCC(CCCC)CC)(=O)(=O)[O-]
InChI:   InChI=1/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/p-1/t13-,14+/m1/s1

Download   format file 
Drug Similarity  |  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)=7.10728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.448 g/mol  logS: -5.63211  SlogP: 3.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620888  Sterimol/B1: 2.50065  Sterimol/B2: 3.35144  Sterimol/B3: 3.4169
  Sterimol/B4: 8.08306  Sterimol/L: 15.59 
 
 Surface and Volume Properties
  Accessible surface: 566.863  Positive charged surface: 384.987  Negative charged surface: 181.876  Volume: 300.375
  Hydrophobic surface: 394.457  Hydrophilic surface: 172.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02862981
PUBCHEM-ZINC02040984