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


PUBCHEM-ZINC05420399

 MMsINC code: MMs03263816
Type: Neutral
Formula: C10H18O5S
SMILES:   S(C(CC(O)=O)C(O)=O)CCOCCCC
InChI:   InChI=1/C10H18O5S/c1-2-3-4-15-5-6-16-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)/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)=17.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.315 g/mol  logS: -1.64286  SlogP: 1.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341465  Sterimol/B1: 2.52394  Sterimol/B2: 3.43551  Sterimol/B3: 4.56184
  Sterimol/B4: 4.63706  Sterimol/L: 16.9485 
 
 Surface and Volume Properties
  Accessible surface: 507.508  Positive charged surface: 353.397  Negative charged surface: 154.111  Volume: 232.875
  Hydrophobic surface: 284.186  Hydrophilic surface: 223.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03263817
PUBCHEM-ZINC05420399