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


PUBCHEM-ZINC05651678

 MMsINC code: MMs03337878
Type: Neutral
Formula: C21H26O2
SMILES:   OC1(CCC2C3C(CCC12CC)c1c(cc(O)cc1)CC3)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/h2,6,8,13,17-19,22-23H,3,5,7,9-12H2,1H3/t17-,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)=122.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.437 g/mol  logS: -5.65226  SlogP: 4.00268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160395  Sterimol/B1: 2.24756  Sterimol/B2: 2.50543  Sterimol/B3: 6.44284
  Sterimol/B4: 6.9504  Sterimol/L: 14.6549 
 
 Surface and Volume Properties
  Accessible surface: 525.578  Positive charged surface: 344.964  Negative charged surface: 180.614  Volume: 319.125
  Hydrophobic surface: 424.132  Hydrophilic surface: 101.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.