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


OTAVA-ZINC00942756

 MMsINC code: MMs02556932
Type: Neutral
Formula: C26H22O8
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(=O)c1cc(OC)c(OC)c(OC)c1)cc
2
InChI:   InChI=1/C26H22O8/c1-15-6-5-7-17(10-15)33-23-14-32-20-13-18(8-9-19(20)24(23)27)34-26(28)16-11-21(29-2)25(31-4)22(12-16)30-3/h5-14H,1-4H3

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)=169.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.454 g/mol  logS: -7.03965  SlogP: 4.73552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557005  Sterimol/B1: 2.32156  Sterimol/B2: 4.61166  Sterimol/B3: 7.22349
  Sterimol/B4: 7.49433  Sterimol/L: 22.0465 
 
 Surface and Volume Properties
  Accessible surface: 771.514  Positive charged surface: 518.438  Negative charged surface: 253.076  Volume: 423
  Hydrophobic surface: 680.724  Hydrophilic surface: 90.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.