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


PUBCHEM-ZINC05651670

 MMsINC code: MMs03337870
Type: Neutral
Formula: C21H26O2
SMILES:   OC1(C=CC2C3C(C4C(=CC(=O)CC4)CC3)CCC12CC)C#C
InChI:   InChI=1/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,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)=121.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.437 g/mol  logS: -5.16515  SlogP: 3.65861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205731  Sterimol/B1: 2.32721  Sterimol/B2: 2.50269  Sterimol/B3: 6.20378
  Sterimol/B4: 6.99516  Sterimol/L: 13.9382 
 
 Surface and Volume Properties
  Accessible surface: 519.336  Positive charged surface: 330.736  Negative charged surface: 188.6  Volume: 317.75
  Hydrophobic surface: 397.683  Hydrophilic surface: 121.653
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.