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


NCID-ZINC05964882

 MMsINC code: MMs02514082
Type: Neutral
Formula: C23H36O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC3)C(CC)(CC)C(=O)CC1)C
InChI:   InChI=1/C23H36O2/c1-5-23(6-2)18-9-7-15-16-8-10-19(24)22(16,4)13-11-17(15)21(18,3)14-12-20(23)25/h9,15-17,19,24H,5-8,10-14H2,1-4H3/t15-,16-,17-,19-,21+,22-/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)=185.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.539 g/mol  logS: -5.26475  SlogP: 5.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144055  Sterimol/B1: 2.56819  Sterimol/B2: 2.89063  Sterimol/B3: 5.76843
  Sterimol/B4: 5.96026  Sterimol/L: 15.1356 
 
 Surface and Volume Properties
  Accessible surface: 545.62  Positive charged surface: 395.089  Negative charged surface: 150.53  Volume: 359.625
  Hydrophobic surface: 412.89  Hydrophilic surface: 132.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.