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


PUBCHEM-ZINC04557023

 MMsINC code: MMs03133736
Type: Neutral
Formula: C13H24O11
SMILES:   O1C(CO)C(O)C(O)C(OC)C1OC(C(O)C(O)C=O)C(O)CO
InChI:   InChI=1/C13H24O11/c1-22-12-10(21)9(20)7(4-16)23-13(12)24-11(6(18)3-15)8(19)5(17)2-14/h2,5-13,15-21H,3-4H2,1H3/t5-,6-,7+,8-,9-,10+,11+,12-,13-/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)=157.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.324 g/mol  logS: 1.3372  SlogP: -4.9005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.429157  Sterimol/B1: 2.13881  Sterimol/B2: 4.79045  Sterimol/B3: 6.3776
  Sterimol/B4: 8.07661  Sterimol/L: 11.7749 
 
 Surface and Volume Properties
  Accessible surface: 537.167  Positive charged surface: 408.409  Negative charged surface: 128.759  Volume: 300.375
  Hydrophobic surface: 219.121  Hydrophilic surface: 318.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.