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


PUBCHEM-ZINC04825881

 MMsINC code: MMs03176038
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)CC(C)(C)C)C
InChI:   InChI=1/C7H14O2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3

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)=33.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.7535  SlogP: 1.5956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202179  Sterimol/B1: 2.18637  Sterimol/B2: 2.37405  Sterimol/B3: 3.97174
  Sterimol/B4: 4.87517  Sterimol/L: 10.8452 
 
 Surface and Volume Properties
  Accessible surface: 330.064  Positive charged surface: 250.378  Negative charged surface: 79.6858  Volume: 147.125
  Hydrophobic surface: 250.383  Hydrophilic surface: 79.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.