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


NCID-ZINC05663220

 MMsINC code: MMs02484150
Type: Neutral
Formula: C33H50O4
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(OCC#C)=O)(C)C)C)C1(
CO)C)C
InChI:   InChI=1/C33H50O4/c1-8-19-37-27(36)33-17-15-28(2,3)20-23(33)22-9-10-25-29(4)13-12-26(35)30(5,21-34)24(29)11-14-32(25,7)31(22,6)16-18-33/h1,9,23-26,34-35H,10-21H2,2-7H3/t23-,24+,25-,26-,29-,30-,31-,32-,33-/m0/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)=248.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.759 g/mol  logS: -9.42298  SlogP: 6.29781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109595  Sterimol/B1: 3.00124  Sterimol/B2: 3.44289  Sterimol/B3: 5.63812
  Sterimol/B4: 8.30277  Sterimol/L: 19.279 
 
 Surface and Volume Properties
  Accessible surface: 739.333  Positive charged surface: 501.148  Negative charged surface: 238.185  Volume: 521.875
  Hydrophobic surface: 529.535  Hydrophilic surface: 209.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.