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


PUBCHEM-ZINC03622055

 MMsINC code: MMs03024516
Type: Neutral
Formula: C12H27O3PS
SMILES:   S=P(OC(CCCCCC)C)(OCC)OCC
InChI:   InChI=1/C12H27O3PS/c1-5-8-9-10-11-12(4)15-16(17,13-6-2)14-7-3/h12H,5-11H2,1-4H3/t12-/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)=7.09014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.385 g/mol  logS: -4.69071  SlogP: 4.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104642  Sterimol/B1: 2.84596  Sterimol/B2: 4.90112  Sterimol/B3: 5.78181
  Sterimol/B4: 6.36425  Sterimol/L: 15.7199 
 
 Surface and Volume Properties
  Accessible surface: 570.341  Positive charged surface: 413.928  Negative charged surface: 156.414  Volume: 289.75
  Hydrophobic surface: 427.688  Hydrophilic surface: 142.653
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.