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


CHEMBRIDGE-ZINC02900678

 MMsINC code: MMs00738898
Type: Neutral
Formula: C9H13O5P
SMILES:   P(OCC)(OCC)(=O)C(=O)c1occc1
InChI:   InChI=1/C9H13O5P/c1-3-13-15(11,14-4-2)9(10)8-6-5-7-12-8/h5-7H,3-4H2,1-2H3

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)=35.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.172 g/mol  logS: -2.17258  SlogP: 1.6157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686326  Sterimol/B1: 2.21901  Sterimol/B2: 2.5541  Sterimol/B3: 4.25328
  Sterimol/B4: 7.66999  Sterimol/L: 13.648 
 
 Surface and Volume Properties
  Accessible surface: 454.159  Positive charged surface: 266.515  Negative charged surface: 187.644  Volume: 205.5
  Hydrophobic surface: 326.726  Hydrophilic surface: 127.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.