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


AURORAFEINCHEMIE-ZINC03851263

 MMsINC code: MMs00457359
Type: Neutral
Formula: C8H14O3
SMILES:   O(C(=O)C)C1CCCCC1O
InChI:   InChI=1/C8H14O3/c1-6(9)11-8-5-3-2-4-7(8)10/h7-8,10H,2-5H2,1H3/t7-,8-/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)=20.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.75945  SlogP: 0.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105801  Sterimol/B1: 2.7882  Sterimol/B2: 3.27532  Sterimol/B3: 3.96829
  Sterimol/B4: 4.48881  Sterimol/L: 11.3113 
 
 Surface and Volume Properties
  Accessible surface: 356.554  Positive charged surface: 255.799  Negative charged surface: 100.755  Volume: 158
  Hydrophobic surface: 272.453  Hydrophilic surface: 84.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.