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


ALFAAESAR-ZINC01693594

 MMsINC code: MMs00021923
Type: Neutral
Formula: C9H16O4
SMILES:   O1C(OCC1C)(CC(OCC)=O)C
InChI:   InChI=1/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3/t7-,9-/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)=28.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.35234  SlogP: 1.0911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0786501  Sterimol/B1: 2.83506  Sterimol/B2: 3.24251  Sterimol/B3: 3.68759
  Sterimol/B4: 4.29145  Sterimol/L: 14.0571 
 
 Surface and Volume Properties
  Accessible surface: 410.914  Positive charged surface: 307.551  Negative charged surface: 103.363  Volume: 187.25
  Hydrophobic surface: 303.112  Hydrophilic surface: 107.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.