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


PUBCHEM-ZINC06067547

 MMsINC code: MMs03520495
Type: Neutral
Formula: C21H30O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(O)C3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21+/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)=179.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -2.22341  SlogP: 0.7524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160641  Sterimol/B1: 2.23656  Sterimol/B2: 3.95828  Sterimol/B3: 5.18228
  Sterimol/B4: 5.66984  Sterimol/L: 14.4557 
 
 Surface and Volume Properties
  Accessible surface: 551.317  Positive charged surface: 373.278  Negative charged surface: 178.039  Volume: 350.5
  Hydrophobic surface: 312.903  Hydrophilic surface: 238.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.