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


PUBCHEM-ZINC05857606

 MMsINC code: MMs03420559
Type: Neutral
Formula: C12H20O3
SMILES:   O=C1CCCCCCCC1C(OCC)=O
InChI:   InChI=1/C12H20O3/c1-2-15-12(14)10-8-6-4-3-5-7-9-11(10)13/h10H,2-9H2,1H3/t10-/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)=369.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.90893  SlogP: 2.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428864  Sterimol/B1: 3.7874  Sterimol/B2: 4.16431  Sterimol/B3: 4.5364
  Sterimol/B4: 4.53959  Sterimol/L: 10.9354 
 
 Surface and Volume Properties
  Accessible surface: 395.984  Positive charged surface: 295.597  Negative charged surface: 100.388  Volume: 213.375
  Hydrophobic surface: 320.908  Hydrophilic surface: 75.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.