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


CHEMBRIDGE-ZINC00242958

 MMsINC code: MMs00597865
Type: Neutral
Formula: C11H17O2P
SMILES:   P(O)(=O)(CCC(C)C)c1ccccc1
InChI:   InChI=1/C11H17O2P/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,12,13)

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)=25.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -2.39492  SlogP: 1.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976998  Sterimol/B1: 2.24648  Sterimol/B2: 2.39676  Sterimol/B3: 5.00133
  Sterimol/B4: 5.1013  Sterimol/L: 13.9539 
 
 Surface and Volume Properties
  Accessible surface: 441.839  Positive charged surface: 260.842  Negative charged surface: 180.997  Volume: 217.25
  Hydrophobic surface: 334.041  Hydrophilic surface: 107.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.