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


PUBCHEM-ZINC03874225

 MMsINC code: MMs03082204
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1C)CC3)C
InChI:   InChI=1/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,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)=114.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.59736  SlogP: 4.696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153505  Sterimol/B1: 2.30229  Sterimol/B2: 3.74298  Sterimol/B3: 4.31564
  Sterimol/B4: 7.5491  Sterimol/L: 15.1787 
 
 Surface and Volume Properties
  Accessible surface: 564.479  Positive charged surface: 373.061  Negative charged surface: 191.419  Volume: 351.625
  Hydrophobic surface: 452.832  Hydrophilic surface: 111.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.