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


IBS-ZINC04937684

 MMsINC code: MMs01908391
Type: Neutral
Formula: C10H13O4P
SMILES:   P(O)(=O)(CCc1ccccc1)CC(O)=O
InChI:   InChI=1/C10H13O4P/c11-10(12)8-15(13,14)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14)

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)=9.72255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.184 g/mol  logS: -0.83685  SlogP: 0.51387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609047  Sterimol/B1: 2.57827  Sterimol/B2: 3.60373  Sterimol/B3: 3.65663
  Sterimol/B4: 3.83123  Sterimol/L: 14.7725 
 
 Surface and Volume Properties
  Accessible surface: 438.718  Positive charged surface: 239.73  Negative charged surface: 198.988  Volume: 206.375
  Hydrophobic surface: 278.212  Hydrophilic surface: 160.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01908392
IBS-ZINC04937684