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


PUBCHEM-ZINC03602555

 MMsINC code: MMs03019340
Type: Neutral
Formula: C12H19O3PS
SMILES:   S(P(Oc1ccc(cc1)C)(OCC)=O)CCC
InChI:   InChI=1/C12H19O3PS/c1-4-10-17-16(13,14-5-2)15-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3/t16-/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)=21.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.321 g/mol  logS: -3.74737  SlogP: 3.59142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596816  Sterimol/B1: 2.1837  Sterimol/B2: 2.21366  Sterimol/B3: 4.57645
  Sterimol/B4: 8.02466  Sterimol/L: 14.604 
 
 Surface and Volume Properties
  Accessible surface: 509.02  Positive charged surface: 311.41  Negative charged surface: 197.609  Volume: 262
  Hydrophobic surface: 389.475  Hydrophilic surface: 119.545
 
 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.