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


PUBCHEM-ZINC06857092

 MMsINC code: MMs03877394
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C
InChI:   InChI=1/C22H32O3/c1-14(23)25-22(4)12-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-11-21(19,22)3/h13,17-19H,5-12H2,1-4H3/t17-,18+,19+,20+,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)=130.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.40935  SlogP: 4.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156236  Sterimol/B1: 3.55442  Sterimol/B2: 3.5771  Sterimol/B3: 4.9827
  Sterimol/B4: 5.07515  Sterimol/L: 16.6636 
 
 Surface and Volume Properties
  Accessible surface: 548.37  Positive charged surface: 364.163  Negative charged surface: 184.207  Volume: 351.25
  Hydrophobic surface: 437.822  Hydrophilic surface: 110.548
 
 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.