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


PUBCHEM-ZINC01532603

 MMsINC code: MMs02813665
Type: Neutral
Formula: C4H9O7P
SMILES:   P(OCC(O)C(O)C=O)(O)(O)=O
InChI:   InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/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)=-41.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.083 g/mol  logS: 1.19695  SlogP: -3.0538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0897246  Sterimol/B1: 2.57299  Sterimol/B2: 3.34238  Sterimol/B3: 3.41055
  Sterimol/B4: 3.66343  Sterimol/L: 12.2042 
 
 Surface and Volume Properties
  Accessible surface: 365.388  Positive charged surface: 207.792  Negative charged surface: 157.597  Volume: 147.125
  Hydrophobic surface: 71.1905  Hydrophilic surface: 294.1975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02813666
PUBCHEM-ZINC01532603