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


IFLAB-ZINC01587805

 MMsINC code: MMs01985194
Type: Neutral
Formula: C10H20O2
SMILES:   OC(C(C)(C)C)C(=O)C(C)(C)C
InChI:   InChI=1/C10H20O2/c1-9(2,3)7(11)8(12)10(4,5)6/h7,11H,1-6H3/t7-/m0/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)=56.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.26454  SlogP: 2.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275541  Sterimol/B1: 2.30637  Sterimol/B2: 3.14865  Sterimol/B3: 4.20712
  Sterimol/B4: 4.79784  Sterimol/L: 10.5342 
 
 Surface and Volume Properties
  Accessible surface: 370.841  Positive charged surface: 246.415  Negative charged surface: 124.426  Volume: 192.625
  Hydrophobic surface: 228.683  Hydrophilic surface: 142.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.