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


PUBCHEM-ZINC06483311

 MMsINC code: MMs03759689
Type: Neutral
Formula: C8H14O7
SMILES:   O1C(C(O)=O)C(O)C(OC)C(OC)C1O
InChI:   InChI=1/C8H14O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-6,8-9,12H,1-2H3,(H,10,11)/t3-,4-,5-,6+,8+/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)=65.1777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.193 g/mol  logS: 0.36121  SlogP: -1.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100663  Sterimol/B1: 2.35934  Sterimol/B2: 2.90853  Sterimol/B3: 3.07518
  Sterimol/B4: 7.99551  Sterimol/L: 12.1273 
 
 Surface and Volume Properties
  Accessible surface: 403.845  Positive charged surface: 320.653  Negative charged surface: 83.1924  Volume: 188.125
  Hydrophobic surface: 220.727  Hydrophilic surface: 183.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03759690
PUBCHEM-ZINC06483311