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


PUBCHEM-ZINC02042250

 MMsINC code: MMs02863463
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)CC(C(C)C)C
InChI:   InChI=1/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/t6-/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)=16.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.85639  SlogP: 1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134874  Sterimol/B1: 2.57395  Sterimol/B2: 3.16037  Sterimol/B3: 3.18721
  Sterimol/B4: 4.42699  Sterimol/L: 10.6075 
 
 Surface and Volume Properties
  Accessible surface: 323.958  Positive charged surface: 215.922  Negative charged surface: 108.036  Volume: 142.75
  Hydrophobic surface: 172.691  Hydrophilic surface: 151.267
 
 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


MMs02863464
PUBCHEM-ZINC02042250