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


NCID-ZINC05080925

 MMsINC code: MMs02437418
Type: Neutral
Formula: C33H50O5
SMILES:   O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4CC(C)(C)C(=O)CC4(CCC23C)C(OC
)=O)C)C1(C)C)C
InChI:   InChI=1/C33H50O5/c1-20(34)38-26-13-14-30(6)23(29(26,4)5)12-15-32(8)24(30)11-10-21-22-18-28(2,3)25(35)19-33(22,27(36)37-9)17-16-31(21,32)7/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24-,26-,30+,31+,32-,33-/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)=301.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.758 g/mol  logS: -7.57478  SlogP: 7.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155581  Sterimol/B1: 2.22072  Sterimol/B2: 3.79468  Sterimol/B3: 5.26101
  Sterimol/B4: 9.13657  Sterimol/L: 17.4864 
 
 Surface and Volume Properties
  Accessible surface: 736.463  Positive charged surface: 510.893  Negative charged surface: 225.57  Volume: 526.125
  Hydrophobic surface: 566.672  Hydrophilic surface: 169.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.