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


OTAVA-ZINC05557128

 MMsINC code: MMs02603079
Type: Neutral
Formula: C29H30O3
SMILES:   O1c2c(cc(C)c(c2)C)C(=O)C(OCc2cc(ccc2)C)=C1c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C29H30O3/c1-18-8-7-9-21(14-18)17-31-28-26(30)24-15-19(2)20(3)16-25(24)32-27(28)22-10-12-23(13-11-22)29(4,5)6/h7-16H,17H2,1-6H3

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)=139.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.556 g/mol  logS: -9.84414  SlogP: 7.33646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438153  Sterimol/B1: 2.06788  Sterimol/B2: 3.45751  Sterimol/B3: 3.75624
  Sterimol/B4: 12.714  Sterimol/L: 17.216 
 
 Surface and Volume Properties
  Accessible surface: 720.358  Positive charged surface: 443.929  Negative charged surface: 276.43  Volume: 443.5
  Hydrophobic surface: 634.322  Hydrophilic surface: 86.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.