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


AURORAFEINCHEMIE-ZINC04061009

 MMsINC code: MMs00464779
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C=O)C
InChI:   InChI=1/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t19-,21+,22+,23-,24+,25-,26-,27-/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)=162.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -9.10194  SlogP: 6.5677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571122  Sterimol/B1: 2.67498  Sterimol/B2: 3.4014  Sterimol/B3: 5.40466
  Sterimol/B4: 5.86369  Sterimol/L: 21.2268 
 
 Surface and Volume Properties
  Accessible surface: 680.448  Positive charged surface: 506.828  Negative charged surface: 173.62  Volume: 434.75
  Hydrophobic surface: 510.792  Hydrophilic surface: 169.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.