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


PUBCHEM-ZINC03074808

 MMsINC code: MMs02989847
Type: Neutral
Formula: C10H20O3
SMILES:   OC(CCCCCCCC(O)=O)C
InChI:   InChI=1/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/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)=0.728175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -1.74394  SlogP: 2.1825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300782  Sterimol/B1: 2.33976  Sterimol/B2: 2.52796  Sterimol/B3: 2.73727
  Sterimol/B4: 3.77021  Sterimol/L: 16.8817 
 
 Surface and Volume Properties
  Accessible surface: 456.941  Positive charged surface: 348.037  Negative charged surface: 108.904  Volume: 206
  Hydrophobic surface: 290.11  Hydrophilic surface: 166.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02989848
PUBCHEM-ZINC03074808