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


ACROSORGANICS-ZINC01755196

 MMsINC code: MMs00011840
Type: Neutral
Formula: C9H16O6
SMILES:   O(C(=O)C(C(OCC)=O)(CO)CO)CC
InChI:   InChI=1/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3

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)=14.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: -0.28726  SlogP: -0.9164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124034  Sterimol/B1: 3.38943  Sterimol/B2: 3.42857  Sterimol/B3: 4.55437
  Sterimol/B4: 4.55456  Sterimol/L: 14.4482 
 
 Surface and Volume Properties
  Accessible surface: 454.41  Positive charged surface: 344.74  Negative charged surface: 109.67  Volume: 202.5
  Hydrophobic surface: 277.342  Hydrophilic surface: 177.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00011841
ACROSORGANICS-ZINC01755196