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


CHEMBRIDGE-ZINC04566839

 MMsINC code: MMs00771877
Type: Neutral
Formula: C27H40O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC5CCCCC5(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H40O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h8,20-24H,5-7,9-16H2,1-4H3/t20-,21-,22-,23+,24-,25-,26-,27+/m0/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)=187.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -7.43172  SlogP: 6.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112822  Sterimol/B1: 2.20776  Sterimol/B2: 2.34373  Sterimol/B3: 6.01828
  Sterimol/B4: 6.52373  Sterimol/L: 17.7507 
 
 Surface and Volume Properties
  Accessible surface: 635.597  Positive charged surface: 453.382  Negative charged surface: 182.215  Volume: 423.375
  Hydrophobic surface: 545.892  Hydrophilic surface: 89.705
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.