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


PUBCHEM-ZINC00391794

 MMsINC code: MMs02672016
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(C)(C)C)C(=O)C(O)C
InChI:   InChI=1/C7H14O3/c1-5(8)6(9)10-7(2,3)4/h5,8H,1-4H3/t5-/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)=43.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.10501  SlogP: 0.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182206  Sterimol/B1: 2.51542  Sterimol/B2: 3.39119  Sterimol/B3: 3.40981
  Sterimol/B4: 4.58084  Sterimol/L: 10.2282 
 
 Surface and Volume Properties
  Accessible surface: 348.071  Positive charged surface: 238.841  Negative charged surface: 109.23  Volume: 152.625
  Hydrophobic surface: 205.068  Hydrophilic surface: 143.003
 
 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.