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


NCID-ZINC01870282

 MMsINC code: MMs02376053
Type: Neutral
Formula: C8H11O3P
SMILES:   P(O)(O)(=O)c1ccc(cc1)CC
InChI:   InChI=1/C8H11O3P/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)

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)=-25.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.147 g/mol  logS: -1.73402  SlogP: -0.01823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913024  Sterimol/B1: 2.39412  Sterimol/B2: 3.60083  Sterimol/B3: 3.73388
  Sterimol/B4: 4.06639  Sterimol/L: 12.1047 
 
 Surface and Volume Properties
  Accessible surface: 377.329  Positive charged surface: 208.891  Negative charged surface: 168.438  Volume: 167.625
  Hydrophobic surface: 218.878  Hydrophilic surface: 158.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.