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


AURORAFEINCHEMIE-ZINC04038937

 MMsINC code: MMs00463833
Type: Neutral
Formula: C26H40O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(CC)C(C(=O)CC)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H40O3/c1-6-17-14-22-20-9-8-18-15-19(29-16(3)27)10-12-25(18,4)21(20)11-13-26(22,5)24(17)23(28)7-2/h8,17,19-22,24H,6-7,9-15H2,1-5H3/t17-,19-,20+,21-,22+,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)=143.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -7.01854  SlogP: 6.1123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680553  Sterimol/B1: 2.13952  Sterimol/B2: 3.65009  Sterimol/B3: 3.66498
  Sterimol/B4: 8.06346  Sterimol/L: 20.1343 
 
 Surface and Volume Properties
  Accessible surface: 667.059  Positive charged surface: 479.197  Negative charged surface: 187.862  Volume: 420.625
  Hydrophobic surface: 533.742  Hydrophilic surface: 133.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.