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


PUBCHEM-ZINC03121834

 MMsINC code: MMs02996572
Type: Neutral
Formula: C10H20O2
SMILES:   OC(C(C)C)(CC(=O)C(C)C)C
InChI:   InChI=1/C10H20O2/c1-7(2)9(11)6-10(5,12)8(3)4/h7-8,12H,6H2,1-5H3/t10-/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)=48.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.07013  SlogP: 2.0086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155198  Sterimol/B1: 2.58062  Sterimol/B2: 3.03309  Sterimol/B3: 4.04955
  Sterimol/B4: 4.65213  Sterimol/L: 12.0746 
 
 Surface and Volume Properties
  Accessible surface: 393.831  Positive charged surface: 272.946  Negative charged surface: 120.885  Volume: 194.875
  Hydrophobic surface: 254.14  Hydrophilic surface: 139.691
 
 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.