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


PUBCHEM-ZINC05651407

 MMsINC code: MMs03337646
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(CC)C)C(=O)C(O)C
InChI:   InChI=1/C7H14O3/c1-4-5(2)10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6-/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)=25.0348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.97957  SlogP: 0.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104353  Sterimol/B1: 2.24555  Sterimol/B2: 2.8967  Sterimol/B3: 3.11776
  Sterimol/B4: 6.0609  Sterimol/L: 10.4164 
 
 Surface and Volume Properties
  Accessible surface: 356.475  Positive charged surface: 244.543  Negative charged surface: 111.932  Volume: 154.375
  Hydrophobic surface: 214.639  Hydrophilic surface: 141.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.