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


IBS-ZINC02442112

 MMsINC code: MMs01865857
Type: Neutral
Formula: C11H19O4P
SMILES:   P(OCC)(OCC)(=O)Cc1cc(oc1C)C
InChI:   InChI=1/C11H19O4P/c1-5-13-16(12,14-6-2)8-11-7-9(3)15-10(11)4/h7H,5-6,8H2,1-4H3

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)=25.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.243 g/mol  logS: -2.25913  SlogP: 2.85874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949157  Sterimol/B1: 2.1486  Sterimol/B2: 3.04764  Sterimol/B3: 3.9329
  Sterimol/B4: 8.39574  Sterimol/L: 14.1402 
 
 Surface and Volume Properties
  Accessible surface: 494.532  Positive charged surface: 338.672  Negative charged surface: 155.86  Volume: 241.25
  Hydrophobic surface: 410.5  Hydrophilic surface: 84.032
 
 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.