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


NCID-ZINC05084674

 MMsINC code: MMs02438443
Type: Neutral
Formula: C13H20O8
SMILES:   O1CC(C(OCC)=O)(C(OCC)=O)C(O)C(O)(CC)C1=O
InChI:   InChI=1/C13H20O8/c1-4-13(18)8(14)12(7-21-11(13)17,9(15)19-5-2)10(16)20-6-3/h8,14,18H,4-7H2,1-3H3/t8-,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)=57.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.295 g/mol  logS: -1.37325  SlogP: -0.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140897  Sterimol/B1: 3.3558  Sterimol/B2: 3.68181  Sterimol/B3: 3.91453
  Sterimol/B4: 7.12499  Sterimol/L: 14.5797 
 
 Surface and Volume Properties
  Accessible surface: 521.99  Positive charged surface: 365.126  Negative charged surface: 156.864  Volume: 268.875
  Hydrophobic surface: 325.685  Hydrophilic surface: 196.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02438444
NCID-ZINC05084674