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


NIH-ZINC00288992

 MMsINC code: MMs02521135
Type: Neutral
Formula: C11H17O2P
SMILES:   P(=O)(C(O)(C)C)(CC)c1ccccc1
InChI:   InChI=1/C11H17O2P/c1-4-14(13,11(2,3)12)10-8-6-5-7-9-10/h5-9,12H,4H2,1-3H3/t14-/m1/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)=56.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -1.76117  SlogP: 1.3531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212523  Sterimol/B1: 2.4246  Sterimol/B2: 3.65058  Sterimol/B3: 3.81245
  Sterimol/B4: 6.71492  Sterimol/L: 11.3709 
 
 Surface and Volume Properties
  Accessible surface: 411.517  Positive charged surface: 245.333  Negative charged surface: 166.185  Volume: 214.625
  Hydrophobic surface: 313.421  Hydrophilic surface: 98.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.