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


NCID-ZINC01717225

 MMsINC code: MMs02342716
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-/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)=87.0785 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: 0.178304  Sterimol/B1: 2.79101  Sterimol/B2: 4.47516  Sterimol/B3: 5.36826
  Sterimol/B4: 5.96269  Sterimol/L: 12.7941 
 
 Surface and Volume Properties
  Accessible surface: 496.644  Positive charged surface: 336.745  Negative charged surface: 159.899  Volume: 267.375
  Hydrophobic surface: 281.379  Hydrophilic surface: 215.265
 
 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


MMs02342717
NCID-ZINC01717225