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


PUBCHEM-ZINC04566981

 MMsINC code: MMs03135404
Type: Neutral
Formula: C8H19O3PS
SMILES:   SP(OC(CC)C)(OC(CC)C)=O
InChI:   InChI=1/C8H19O3PS/c1-5-7(3)10-12(9,13)11-8(4)6-2/h7-8H,5-6H2,1-4H3,(H,9,13)/t7-,8+,12-

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)=-7.95321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.277 g/mol  logS: -2.42414  SlogP: 2.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786764  Sterimol/B1: 2.39386  Sterimol/B2: 3.13267  Sterimol/B3: 3.66506
  Sterimol/B4: 6.67709  Sterimol/L: 11.8772 
 
 Surface and Volume Properties
  Accessible surface: 444.382  Positive charged surface: 284.097  Negative charged surface: 160.285  Volume: 216.875
  Hydrophobic surface: 294.688  Hydrophilic surface: 149.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.