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


ACROSORGANICS-ZINC01648182

 MMsINC code: MMs00010174
Type: Neutral
Formula: C7H16O
SMILES:   OC(CCC)CCC
InChI:   InChI=1/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

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)=2.97395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4764  SlogP: 1.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844683  Sterimol/B1: 2.49896  Sterimol/B2: 2.68018  Sterimol/B3: 3.00492
  Sterimol/B4: 3.90522  Sterimol/L: 12.2349 
 
 Surface and Volume Properties
  Accessible surface: 343.497  Positive charged surface: 262.961  Negative charged surface: 80.5366  Volume: 143.25
  Hydrophobic surface: 259.856  Hydrophilic surface: 83.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.