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


IBS-ZINC00490791

 MMsINC code: MMs01738310
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/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)=106.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.28391  SlogP: 4.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785418  Sterimol/B1: 3.17145  Sterimol/B2: 3.32714  Sterimol/B3: 3.77944
  Sterimol/B4: 5.85091  Sterimol/L: 17.9848 
 
 Surface and Volume Properties
  Accessible surface: 577.383  Positive charged surface: 402.644  Negative charged surface: 174.738  Volume: 352.125
  Hydrophobic surface: 456.274  Hydrophilic surface: 121.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.