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


PUBCHEM-ZINC05132209

 MMsINC code: MMs03207176
Type: Neutral
Formula: C21H24O6
SMILES:   O1c2c(cc3c(occ3)c2)C(OC\C=C(\CCC(O)C(O)(C)C)/C)=CC1=O
InChI:   InChI=1/C21H24O6/c1-13(4-5-19(22)21(2,3)24)6-8-26-17-12-20(23)27-18-11-16-14(7-9-25-16)10-15(17)18/h6-7,9-12,19,22,24H,4-5,8H2,1-3H3/b13-6-/t19-/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)=102.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -5.47199  SlogP: 3.5676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15224  Sterimol/B1: 2.23708  Sterimol/B2: 4.17416  Sterimol/B3: 5.54636
  Sterimol/B4: 9.01429  Sterimol/L: 16.3162 
 
 Surface and Volume Properties
  Accessible surface: 642.27  Positive charged surface: 371.257  Negative charged surface: 265.451  Volume: 356.25
  Hydrophobic surface: 449.631  Hydrophilic surface: 192.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.