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


PUBCHEM-ZINC02032017

 MMsINC code: MMs02859082
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(CC(C)C)(CC)C
InChI:   InChI=1/C9H18O2/c1-5-9(4,8(10)11)6-7(2)3/h7H,5-6H2,1-4H3,(H,10,11)/t9-/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)=39.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.25993  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362978  Sterimol/B1: 2.17874  Sterimol/B2: 2.65247  Sterimol/B3: 4.90131
  Sterimol/B4: 5.69168  Sterimol/L: 10.0631 
 
 Surface and Volume Properties
  Accessible surface: 359.117  Positive charged surface: 248.614  Negative charged surface: 110.504  Volume: 175
  Hydrophobic surface: 223.473  Hydrophilic surface: 135.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02859083
PUBCHEM-ZINC02032017