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


NCID-ZINC01718590

 MMsINC code: MMs02343901
Type: Neutral
Formula: C13H24O3
SMILES:   O1CCCC1CCC(O)CCC1OCCC1
InChI:   InChI=1/C13H24O3/c14-11(5-7-12-3-1-9-15-12)6-8-13-4-2-10-16-13/h11-14H,1-10H2/t12-,13-/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)=34.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -1.58512  SlogP: 2.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05126  Sterimol/B1: 3.3993  Sterimol/B2: 3.61001  Sterimol/B3: 3.62006
  Sterimol/B4: 3.67663  Sterimol/L: 16.7587 
 
 Surface and Volume Properties
  Accessible surface: 498.715  Positive charged surface: 420.221  Negative charged surface: 78.4935  Volume: 245.875
  Hydrophobic surface: 445.485  Hydrophilic surface: 53.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.