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


PUBCHEM-ZINC05840661

 MMsINC code: MMs03410600
Type: Neutral
Formula: C11H17O3PS
SMILES:   S(CCOP(OCC)(=O)c1ccccc1)C
InChI:   InChI=1/C11H17O3PS/c1-3-13-15(12,14-9-10-16-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3/t15-/m1/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)=33.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.294 g/mol  logS: -2.75433  SlogP: 1.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058749  Sterimol/B1: 2.28656  Sterimol/B2: 2.52459  Sterimol/B3: 4.78435
  Sterimol/B4: 9.16117  Sterimol/L: 15.2618 
 
 Surface and Volume Properties
  Accessible surface: 513.684  Positive charged surface: 301.833  Negative charged surface: 211.851  Volume: 246
  Hydrophobic surface: 417.842  Hydrophilic surface: 95.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.