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


PUBCHEM-ZINC05761127

 MMsINC code: MMs03374362
Type: Neutral
Formula: C7H16O
SMILES:   OC(C(C(C)C)C)C
InChI:   InChI=1/C7H16O/c1-5(2)6(3)7(4)8/h5-8H,1-4H3/t6-,7-/m1/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)=25.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4764  SlogP: 1.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218998  Sterimol/B1: 2.86743  Sterimol/B2: 2.99671  Sterimol/B3: 3.55456
  Sterimol/B4: 4.55905  Sterimol/L: 9.53143 
 
 Surface and Volume Properties
  Accessible surface: 312.435  Positive charged surface: 216.912  Negative charged surface: 95.5231  Volume: 139.75
  Hydrophobic surface: 198.86  Hydrophilic surface: 113.575
 
 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.