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


NCID-ZINC05029558

 MMsINC code: MMs02430224
Type: Neutral
Formula: C21H28O2
SMILES:   OC1C2(C(CC1C#C)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
InChI:   InChI=1/C21H28O2/c1-4-13-11-18-16-6-5-14-12-15(22)7-9-20(14,2)17(16)8-10-21(18,3)19(13)23/h1,12-13,16-19,23H,5-11H2,2-3H3/t13-,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)=148.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.93743  SlogP: 3.73851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148805  Sterimol/B1: 2.39282  Sterimol/B2: 3.90263  Sterimol/B3: 5.05315
  Sterimol/B4: 5.22865  Sterimol/L: 15.4777 
 
 Surface and Volume Properties
  Accessible surface: 517.253  Positive charged surface: 334.267  Negative charged surface: 182.986  Volume: 322
  Hydrophobic surface: 406.574  Hydrophilic surface: 110.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.