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


PUBCHEM-ZINC05132208

 MMsINC code: MMs03207175
Type: Neutral
Formula: C21H24O6
SMILES:   O1c2c(C=CC1=O)c(OC\C=C(\CCC(O)C(O)(C)C)/C)c1c(occ1)c2
InChI:   InChI=1/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/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)=108.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -5.43596  SlogP: 3.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809249  Sterimol/B1: 2.37219  Sterimol/B2: 2.55703  Sterimol/B3: 4.40262
  Sterimol/B4: 9.55346  Sterimol/L: 16.135 
 
 Surface and Volume Properties
  Accessible surface: 591.095  Positive charged surface: 341.263  Negative charged surface: 246.459  Volume: 358
  Hydrophobic surface: 404.864  Hydrophilic surface: 186.231
 
 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.