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


IBS-ZINC02120514

 MMsINC code: MMs01790084
Type: Neutral
Formula: C22H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C)C(=O)C
InChI:   InChI=1/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16-,17-,18-,20-,21+,22-/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)=148.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.318  SlogP: 4.0844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269104  Sterimol/B1: 2.31628  Sterimol/B2: 3.3978  Sterimol/B3: 5.15013
  Sterimol/B4: 7.06795  Sterimol/L: 12.7766 
 
 Surface and Volume Properties
  Accessible surface: 525.897  Positive charged surface: 352.49  Negative charged surface: 173.407  Volume: 346.5
  Hydrophobic surface: 384.681  Hydrophilic surface: 141.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.