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


NCID-ZINC05063628

 MMsINC code: MMs02435253
Type: Neutral
Formula: C9H16O8
SMILES:   O1C(C(O)C(O)C(O)C(O)=O)C(OC1(C)C)O
InChI:   InChI=1/C9H16O8/c1-9(2)16-6(8(15)17-9)4(11)3(10)5(12)7(13)14/h3-6,8,10-12,15H,1-2H3,(H,13,14)/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)=68.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.219 g/mol  logS: 0.19855  SlogP: -2.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174933  Sterimol/B1: 2.17786  Sterimol/B2: 3.36681  Sterimol/B3: 3.94622
  Sterimol/B4: 6.24853  Sterimol/L: 12.1923 
 
 Surface and Volume Properties
  Accessible surface: 434.911  Positive charged surface: 285.916  Negative charged surface: 148.995  Volume: 210.5
  Hydrophobic surface: 152.973  Hydrophilic surface: 281.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02435254
NCID-ZINC05063628