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


ACROSORGANICS-ZINC02386398

 MMsINC code: MMs00013514
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(C)(C)C)C(=O)C(C)(C)C
InChI:   InChI=1/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3

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)=35.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.59301  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24357  Sterimol/B1: 2.09738  Sterimol/B2: 3.62404  Sterimol/B3: 3.6246
  Sterimol/B4: 4.55821  Sterimol/L: 10.6811 
 
 Surface and Volume Properties
  Accessible surface: 377.079  Positive charged surface: 263.929  Negative charged surface: 113.15  Volume: 178.125
  Hydrophobic surface: 263.929  Hydrophilic surface: 113.15
 
 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.