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


NCID-ZINC06041133

 MMsINC code: MMs02519354
Type: Neutral
Formula: C14H29O4PS
SMILES:   S(=O)(CP(OC1CC(CCC1C(C)C)C)(OCC)=O)C
InChI:   InChI=1/C14H29O4PS/c1-6-17-19(15,10-20(5)16)18-14-9-12(4)7-8-13(14)11(2)3/h11-14H,6-10H2,1-5H3/t12-,13+,14-,19+,20-/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)=42.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.422 g/mol  logS: -3.12331  SlogP: 2.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279559  Sterimol/B1: 2.14542  Sterimol/B2: 2.26481  Sterimol/B3: 6.2082
  Sterimol/B4: 9.14139  Sterimol/L: 13.428 
 
 Surface and Volume Properties
  Accessible surface: 563.728  Positive charged surface: 401.853  Negative charged surface: 161.874  Volume: 315.875
  Hydrophobic surface: 437.968  Hydrophilic surface: 125.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.