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


NCID-ZINC01661001

 MMsINC code: MMs02298149
Type: Neutral
Formula: C29H36O4
SMILES:   Oc1c(cc(cc1O)\C=C\c1cc(O)c(CC=C(C)C)c(O)c1)C\C=C(/CCC=C(C)C)
\C
InChI:   InChI=1/C29H36O4/c1-19(2)7-6-8-21(5)10-13-24-15-22(18-28(32)29(24)33)11-12-23-16-26(30)25(27(31)17-23)14-9-20(3)4/h7,9-12,15-18,30-33H,6,8,13-14H2,1-5H3/b12-11+,21-10+

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)=137.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.603 g/mol  logS: -8.30304  SlogP: 7.42324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067379  Sterimol/B1: 2.89164  Sterimol/B2: 3.83168  Sterimol/B3: 5.95766
  Sterimol/B4: 8.24541  Sterimol/L: 21.5498 
 
 Surface and Volume Properties
  Accessible surface: 827.86  Positive charged surface: 537.917  Negative charged surface: 289.943  Volume: 473.625
  Hydrophobic surface: 653.558  Hydrophilic surface: 174.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.