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


NCID-ZINC01627035

 MMsINC code: MMs02273368
Type: Neutral
Formula: C7H16O
SMILES:   OCCCC(C)(C)C
InChI:   InChI=1/C7H16O/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3

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)=21.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.97786  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235107  Sterimol/B1: 2.23501  Sterimol/B2: 2.37429  Sterimol/B3: 4.03127
  Sterimol/B4: 4.87494  Sterimol/L: 10.6419 
 
 Surface and Volume Properties
  Accessible surface: 325.199  Positive charged surface: 243.612  Negative charged surface: 81.5869  Volume: 143
  Hydrophobic surface: 217.516  Hydrophilic surface: 107.683
 
 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.