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


PUBCHEM-ZINC05762723

 MMsINC code: MMs03376134
Type: Neutral
Formula: C16H31O9P
SMILES:   P(OC1OC(CO)C(O)C(O)C1O)(OCCC(CCC=C(C)C)C)(O)=O
InChI:   InChI=1/C16H31O9P/c1-10(2)5-4-6-11(3)7-8-23-26(21,22)25-16-15(20)14(19)13(18)12(9-17)24-16/h5,11-20H,4,6-9H2,1-3H3,(H,21,22)/t11-,12+,13+,14-,15-,16+/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)=48.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.389 g/mol  logS: -2.29609  SlogP: -0.3777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676388  Sterimol/B1: 2.07431  Sterimol/B2: 3.35828  Sterimol/B3: 5.3413
  Sterimol/B4: 7.27974  Sterimol/L: 19.385 
 
 Surface and Volume Properties
  Accessible surface: 700.968  Positive charged surface: 495.786  Negative charged surface: 205.181  Volume: 363
  Hydrophobic surface: 412.665  Hydrophilic surface: 288.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03376135
PUBCHEM-ZINC05762723