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


PUBCHEM-ZINC03871872

 MMsINC code: MMs03080776
Type: Ionized
Formula: C8H14O8P-
SMILES:   P(O)(O)(=O)CC1CC(O)(CC(O)C1O)C(=O)[O-]
InChI:   InChI=1/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/p-1/t4-,5-,6-,8+/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)=-7.38103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.166 g/mol  logS: 0.8016  SlogP: -4.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155003  Sterimol/B1: 3.31897  Sterimol/B2: 3.88676  Sterimol/B3: 4.20403
  Sterimol/B4: 5.53996  Sterimol/L: 11.5504 
 
 Surface and Volume Properties
  Accessible surface: 419.752  Positive charged surface: 225.536  Negative charged surface: 194.216  Volume: 206.25
  Hydrophobic surface: 105.114  Hydrophilic surface: 314.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03080775
PUBCHEM-ZINC03871872