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


PUBCHEM-ZINC06030768

 MMsINC code: MMs03503275
Type: Neutral
Formula: C15H20O4
SMILES:   O1C23C4(OC4C(C2)(C)C)C(CCC3=C(CO)C1=O)C
InChI:   InChI=1/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12+,14-,15+/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)=77.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.35348  SlogP: 1.5683  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226958  Sterimol/B1: 2.24169  Sterimol/B2: 3.13642  Sterimol/B3: 4.53147
  Sterimol/B4: 7.91145  Sterimol/L: 12.0523 
 
 Surface and Volume Properties
  Accessible surface: 452.627  Positive charged surface: 322.111  Negative charged surface: 130.516  Volume: 255
  Hydrophobic surface: 292.133  Hydrophilic surface: 160.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.