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


FDA-ZINC03830793

 MMsINC code: MMs01726713
Type: Neutral
Formula: C20H24O2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C#C
InChI:   InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18-,19-,20+/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)=111.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -5.13704  SlogP: 3.61258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107113  Sterimol/B1: 1.99936  Sterimol/B2: 3.95247  Sterimol/B3: 4.4904
  Sterimol/B4: 5.06826  Sterimol/L: 15.3828 
 
 Surface and Volume Properties
  Accessible surface: 507.454  Positive charged surface: 329.797  Negative charged surface: 177.657  Volume: 302.5
  Hydrophobic surface: 405.995  Hydrophilic surface: 101.459
 
 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.