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


NCID-ZINC01709955

 MMsINC code: MMs02337237
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(CO)(C)C)CC
InChI:   InChI=1/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3

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)=15.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.40884  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1565  Sterimol/B1: 2.88917  Sterimol/B2: 3.62437  Sterimol/B3: 3.62488
  Sterimol/B4: 3.87386  Sterimol/L: 11.7738 
 
 Surface and Volume Properties
  Accessible surface: 357.019  Positive charged surface: 263.558  Negative charged surface: 93.4606  Volume: 152.125
  Hydrophobic surface: 227.965  Hydrophilic surface: 129.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.