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


IBS-ZINC04062194

 MMsINC code: MMs01877921
Type: Neutral
Formula: C29H48O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26-,27+,28+,29-/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)=153.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -10.955  SlogP: 7.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676832  Sterimol/B1: 1.969  Sterimol/B2: 3.35615  Sterimol/B3: 4.63331
  Sterimol/B4: 8.97224  Sterimol/L: 21.1884 
 
 Surface and Volume Properties
  Accessible surface: 734.261  Positive charged surface: 533.008  Negative charged surface: 201.252  Volume: 470.375
  Hydrophobic surface: 595.446  Hydrophilic surface: 138.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.