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


AURORAFEINCHEMIE-ZINC02391166

 MMsINC code: MMs00452836
Type: Neutral
Formula: C14H13O3P
SMILES:   P1(OCc2c(CO1)cccc2)(=O)c1ccccc1
InChI:   InChI=1/C14H13O3P/c15-18(14-8-2-1-3-9-14)16-10-12-6-4-5-7-13(12)11-17-18/h1-9H,10-11H2

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)=39.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.229 g/mol  logS: -3.32554  SlogP: 2.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137492  Sterimol/B1: 2.92289  Sterimol/B2: 3.53388  Sterimol/B3: 4.76653
  Sterimol/B4: 5.16121  Sterimol/L: 13.5201 
 
 Surface and Volume Properties
  Accessible surface: 467.387  Positive charged surface: 255.019  Negative charged surface: 212.368  Volume: 239.25
  Hydrophobic surface: 400.234  Hydrophilic surface: 67.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.