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


NCID-ZINC01730611

 MMsINC code: MMs02353495
Type: Neutral
Formula: C7H14O2
SMILES:   OC(C(C)C)CC(=O)C
InChI:   InChI=1/C7H14O2/c1-5(2)7(9)4-6(3)8/h5,7,9H,4H2,1-3H3/t7-/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)=20.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.33938  SlogP: 0.9824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13069  Sterimol/B1: 2.11703  Sterimol/B2: 3.12882  Sterimol/B3: 3.21189
  Sterimol/B4: 4.71743  Sterimol/L: 10.7589 
 
 Surface and Volume Properties
  Accessible surface: 333.751  Positive charged surface: 225.565  Negative charged surface: 108.186  Volume: 143.875
  Hydrophobic surface: 227.991  Hydrophilic surface: 105.76
 
 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.