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


AURORAFEINCHEMIE-ZINC04074079

 MMsINC code: MMs00466828
Type: Neutral
Formula: C26H42O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(=O)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20+,21+,22-,23-,24+,25+,26-/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)=149.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.62 g/mol  logS: -8.05781  SlogP: 6.3217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0963125  Sterimol/B1: 2.55045  Sterimol/B2: 3.54378  Sterimol/B3: 4.44619
  Sterimol/B4: 8.20994  Sterimol/L: 18.0297 
 
 Surface and Volume Properties
  Accessible surface: 653.199  Positive charged surface: 475.461  Negative charged surface: 177.738  Volume: 416.625
  Hydrophobic surface: 504.65  Hydrophilic surface: 148.549
 
 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.