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


PUBCHEM-ZINC05599083

 MMsINC code: MMs03319067
Type: Neutral
Formula: C15H22O4
SMILES:   O(C)c1cc(ccc1OC)CC(CC)C(OCC)=O
InChI:   InChI=1/C15H22O4/c1-5-12(15(16)19-6-2)9-11-7-8-13(17-3)14(10-11)18-4/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1

Download   format file 
Drug Similarity  |  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)=67.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.85496  SlogP: 2.83557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205949  Sterimol/B1: 1.98475  Sterimol/B2: 4.18508  Sterimol/B3: 4.45188
  Sterimol/B4: 8.71152  Sterimol/L: 13.9682 
 
 Surface and Volume Properties
  Accessible surface: 538.72  Positive charged surface: 421.096  Negative charged surface: 117.624  Volume: 274.375
  Hydrophobic surface: 460.989  Hydrophilic surface: 77.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.