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


NCID-ZINC01719265

 MMsINC code: MMs02344436
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CO)CC(CCC)C
InChI:   InChI=1/C8H16O3/c1-3-4-7(2)6-11-8(10)5-9/h7,9H,3-6H2,1-2H3/t7-/m1/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)=27.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.55736  SlogP: 0.9581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530869  Sterimol/B1: 2.70345  Sterimol/B2: 2.94926  Sterimol/B3: 3.05685
  Sterimol/B4: 4.20107  Sterimol/L: 14.2817 
 
 Surface and Volume Properties
  Accessible surface: 397.856  Positive charged surface: 296.624  Negative charged surface: 101.232  Volume: 170.125
  Hydrophobic surface: 258.65  Hydrophilic surface: 139.206
 
 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.