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


PUBCHEM-ZINC06371578

 MMsINC code: MMs03689867
Type: Neutral
Formula: C10H13O3P
SMILES:   P(=O)(CC(O)=O)(CC)c1ccccc1
InChI:   InChI=1/C10H13O3P/c1-2-14(13,8-10(11)12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/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)=11.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.185 g/mol  logS: -1.24917  SlogP: 0.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160781  Sterimol/B1: 2.71419  Sterimol/B2: 3.25964  Sterimol/B3: 3.60586
  Sterimol/B4: 6.25153  Sterimol/L: 11.5163 
 
 Surface and Volume Properties
  Accessible surface: 408.084  Positive charged surface: 232.741  Negative charged surface: 175.342  Volume: 199.625
  Hydrophobic surface: 280.122  Hydrophilic surface: 127.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03689868
PUBCHEM-ZINC06371578