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


PUBCHEM-ZINC05600266

 MMsINC code: MMs03320283
Type: Neutral
Formula: C14H13O3P
SMILES:   P(Oc1ccccc1)(O)(=O)\C=C\c1ccccc1
InChI:   InChI=1/C14H13O3P/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,15,16)/b12-11+

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)=37.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.229 g/mol  logS: -3.00875  SlogP: 2.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195604  Sterimol/B1: 2.48659  Sterimol/B2: 3.49762  Sterimol/B3: 3.96354
  Sterimol/B4: 4.07991  Sterimol/L: 16.7534 
 
 Surface and Volume Properties
  Accessible surface: 492.124  Positive charged surface: 237.698  Negative charged surface: 254.426  Volume: 242.125
  Hydrophobic surface: 405.833  Hydrophilic surface: 86.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.