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


PUBCHEM-ZINC05457778

 MMsINC code: MMs03275482
Type: Neutral
Formula: C15H20O6
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1O)C
InChI:   InChI=1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/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)=151.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.319 g/mol  logS: -1.14844  SlogP: -0.8377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.37789  Sterimol/B1: 3.78145  Sterimol/B2: 4.32294  Sterimol/B3: 4.69046
  Sterimol/B4: 5.19467  Sterimol/L: 10.9063 
 
 Surface and Volume Properties
  Accessible surface: 443.999  Positive charged surface: 299.678  Negative charged surface: 144.321  Volume: 259.75
  Hydrophobic surface: 261.56  Hydrophilic surface: 182.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.