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


ACROSORGANICS-ZINC01691301

 MMsINC code: MMs00011105
Type: Neutral
Formula: C9H16O5
SMILES:   O(C(=O)CC(O)CC(OCC)=O)CC
InChI:   InChI=1/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,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)=14.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.6226  SlogP: 0.2537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318207  Sterimol/B1: 2.51228  Sterimol/B2: 2.59889  Sterimol/B3: 3.43107
  Sterimol/B4: 3.50689  Sterimol/L: 16.9286 
 
 Surface and Volume Properties
  Accessible surface: 459.052  Positive charged surface: 334.033  Negative charged surface: 125.02  Volume: 196.25
  Hydrophobic surface: 300.234  Hydrophilic surface: 158.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.