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


AURORAFEINCHEMIE-ZINC04074063

 MMsINC code: MMs00466817
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C29H50O2/c1-6-21(19(2)3)8-7-20(4)25-11-12-26-24-10-9-22-17-23(31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-21,23-27,30-31H,6-8,10-18H2,1-5H3/t20-,21-,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)=178.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -9.89729  SlogP: 6.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696245  Sterimol/B1: 2.54954  Sterimol/B2: 3.82879  Sterimol/B3: 5.02343
  Sterimol/B4: 6.00366  Sterimol/L: 20.5358 
 
 Surface and Volume Properties
  Accessible surface: 711.352  Positive charged surface: 545.105  Negative charged surface: 166.247  Volume: 469.125
  Hydrophobic surface: 536.009  Hydrophilic surface: 175.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.