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


IBS-ZINC02105869

 MMsINC code: MMs01786262
Type: Neutral
Formula: C11H20O3
SMILES:   O1C(=O)C(CC1CO)CCCCCC
InChI:   InChI=1/C11H20O3/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h9-10,12H,2-8H2,1H3/t9-,10-/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)=20.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.80657  SlogP: 1.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579743  Sterimol/B1: 2.75251  Sterimol/B2: 3.33851  Sterimol/B3: 3.71577
  Sterimol/B4: 3.79378  Sterimol/L: 16.0172 
 
 Surface and Volume Properties
  Accessible surface: 451.122  Positive charged surface: 346.178  Negative charged surface: 104.944  Volume: 213.375
  Hydrophobic surface: 319.605  Hydrophilic surface: 131.517
 
 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.