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


NCID-ZINC01694725

 MMsINC code: MMs02325879
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(C(O)CC)C)CC
InChI:   InChI=1/C8H18O2/c1-4-7(9)6(3)8(10)5-2/h6-10H,4-5H2,1-3H3/t6-,7+,8-

Download   format file 
Drug Similarity  |  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)=28.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.64696  SlogP: 1.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13405  Sterimol/B1: 2.54132  Sterimol/B2: 3.07  Sterimol/B3: 3.34023
  Sterimol/B4: 4.25031  Sterimol/L: 12.2295 
 
 Surface and Volume Properties
  Accessible surface: 354.826  Positive charged surface: 259.16  Negative charged surface: 95.6663  Volume: 166
  Hydrophobic surface: 236.861  Hydrophilic surface: 117.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.