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


ACROSORGANICS-ZINC01609502

 MMsINC code: MMs00009881
Type: Neutral
Formula: C8H18O
SMILES:   OC(C(CCC)C)CC
InChI:   InChI=1/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8-/m0/s1

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)=15.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.67817  SlogP: 2.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111886  Sterimol/B1: 2.57478  Sterimol/B2: 3.1564  Sterimol/B3: 3.24978
  Sterimol/B4: 4.24503  Sterimol/L: 12.224 
 
 Surface and Volume Properties
  Accessible surface: 352.825  Positive charged surface: 261.87  Negative charged surface: 90.955  Volume: 159.25
  Hydrophobic surface: 258.083  Hydrophilic surface: 94.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.