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


PUBCHEM-ZINC06031454

 MMsINC code: MMs03504015
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3)C)C
InChI:   InChI=1/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,19-,20-,21-/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)=139.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.07559  SlogP: 4.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157821  Sterimol/B1: 2.44073  Sterimol/B2: 3.05186  Sterimol/B3: 4.76319
  Sterimol/B4: 6.23883  Sterimol/L: 14.1686 
 
 Surface and Volume Properties
  Accessible surface: 514.719  Positive charged surface: 363.598  Negative charged surface: 151.121  Volume: 333.375
  Hydrophobic surface: 380.658  Hydrophilic surface: 134.061
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.