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


AURORAFEINCHEMIE-ZINC04073978

MMsINC code: MMs00466749

Type: Neutral
Formula: C29H48O
SMILES:   O=C1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,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)=170.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -11.5814  SlogP: 8.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115346  Sterimol/B1: 2.00251  Sterimol/B2: 2.75728  Sterimol/B3: 5.81825
  Sterimol/B4: 8.49476  Sterimol/L: 18.2987 
 
 Surface and Volume Properties
  Accessible surface: 686.538  Positive charged surface: 488.252  Negative charged surface: 198.286  Volume: 458.125
  Hydrophobic surface: 523.919  Hydrophilic surface: 162.619
 
 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.