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


PUBCHEM-ZINC04550238

 MMsINC code: MMs03132483
Type: Tautomer
Formula: C19H28O6
SMILES:   OC=1CC(CC(=O)C=1C(C(O)CO)C1C(=O)CC(CC1=O)(C)C)(C)C
InChI:   InChI=1/C19H28O6/c1-18(2)5-10(21)15(11(22)6-18)17(14(25)9-20)16-12(23)7-19(3,4)8-13(16)24/h14-15,17,20,23,25H,5-9H2,1-4H3/t14-,17+/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)=114.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.427 g/mol  logS: -2.17174  SlogP: 1.7314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154942  Sterimol/B1: 2.40218  Sterimol/B2: 3.98269  Sterimol/B3: 5.80016
  Sterimol/B4: 7.15885  Sterimol/L: 14.1633 
 
 Surface and Volume Properties
  Accessible surface: 545.641  Positive charged surface: 374.061  Negative charged surface: 171.58  Volume: 333.25
  Hydrophobic surface: 324.078  Hydrophilic surface: 221.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03132482
PUBCHEM-ZINC04550238