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


PUBCHEM-ZINC04655127

 MMsINC code: MMs03147512
Type: Neutral
Formula: C21H34O
SMILES:   OC1CC2=CCC3C4CCC(CC)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,14,16-19,22H,4,6-13H2,1-3H3/t14-,16-,17+,18+,19+,20+,21-/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)=140.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.502 g/mol  logS: -7.24563  SlogP: 5.3363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208537  Sterimol/B1: 2.2777  Sterimol/B2: 2.45122  Sterimol/B3: 5.60037
  Sterimol/B4: 6.62093  Sterimol/L: 13.5395 
 
 Surface and Volume Properties
  Accessible surface: 514.624  Positive charged surface: 392.07  Negative charged surface: 122.554  Volume: 328.875
  Hydrophobic surface: 418.465  Hydrophilic surface: 96.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.