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


NCID-ZINC04416526

 MMsINC code: MMs02386324
Type: Neutral
Formula: C32H50O4
SMILES:   O1CCCCC1OC1CC2=CCC3C4CCC(OC(=O)CCC5CCCC5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C32H50O4/c1-31-18-16-24(35-30-9-5-6-20-34-30)21-23(31)11-12-25-26-13-14-28(32(26,2)19-17-27(25)31)36-29(33)15-10-22-7-3-4-8-22/h11,22,24-28,30H,3-10,12-21H2,1-2H3/t24-,25-,26-,27-,28-,30-,31-,32-/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)=133.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.748 g/mol  logS: -8.03333  SlogP: 7.7432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314933  Sterimol/B1: 2.17696  Sterimol/B2: 4.86698  Sterimol/B3: 5.35365
  Sterimol/B4: 6.08056  Sterimol/L: 25.9407 
 
 Surface and Volume Properties
  Accessible surface: 840.95  Positive charged surface: 662.765  Negative charged surface: 178.184  Volume: 519.75
  Hydrophobic surface: 764.589  Hydrophilic surface: 76.361
 
 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: 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.