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


ASINEX-ZINC02007423

 MMsINC code: MMs00260493
Type: Neutral
Formula: C8H17O4P
SMILES:   P1(OC(CC1(O)C)(C)C)(OCC)=O
InChI:   InChI=1/C8H17O4P/c1-5-11-13(10)8(4,9)6-7(2,3)12-13/h9H,5-6H2,1-4H3/t8-,13+/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)=51.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.194 g/mol  logS: -1.12425  SlogP: 1.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197635  Sterimol/B1: 3.15437  Sterimol/B2: 4.0801  Sterimol/B3: 4.19774
  Sterimol/B4: 5.17454  Sterimol/L: 10.8493 
 
 Surface and Volume Properties
  Accessible surface: 402.933  Positive charged surface: 274.029  Negative charged surface: 128.904  Volume: 193.375
  Hydrophobic surface: 255.646  Hydrophilic surface: 147.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.