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


MICROSOURCE-ZINC03978104

 MMsINC code: MMs02188734
Type: Neutral
Formula: C27H32O6
SMILES:   O1C(C2(C(=CC1=O)C(=C)C(CC2)C1(C=CC(=O)C(C)(C)C1CC(OC)=O)C)C)
c1ccoc1
InChI:   InChI=1/C27H32O6/c1-16-18(26(4)11-8-21(28)25(2,3)20(26)14-22(29)31-6)7-10-27(5)19(16)13-23(30)33-24(27)17-9-12-32-15-17/h8-9,11-13,15,18,20,24H,1,7,10,14H2,2-6H3/t18-,20+,24+,26-,27-/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)=319.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.547 g/mol  logS: -5.96583  SlogP: 5.2226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275885  Sterimol/B1: 2.63386  Sterimol/B2: 5.06358  Sterimol/B3: 5.1948
  Sterimol/B4: 8.27442  Sterimol/L: 14.6252 
 
 Surface and Volume Properties
  Accessible surface: 644.35  Positive charged surface: 363.156  Negative charged surface: 281.195  Volume: 427.875
  Hydrophobic surface: 437.622  Hydrophilic surface: 206.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.