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


ALFAAESAR-ZINC01699268

 MMsINC code: MMs00021968
Type: Neutral
Formula: C7H14O
SMILES:   O=CC(C(CC)C)C
InChI:   InChI=1/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3/t6-,7+/m1/s1

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)=18.1856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.57965  SlogP: 1.8675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182517  Sterimol/B1: 2.57114  Sterimol/B2: 3.20149  Sterimol/B3: 3.29439
  Sterimol/B4: 4.2588  Sterimol/L: 9.4675 
 
 Surface and Volume Properties
  Accessible surface: 310.49  Positive charged surface: 212.878  Negative charged surface: 97.6111  Volume: 136.375
  Hydrophobic surface: 204.2  Hydrophilic surface: 106.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.