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


PUBCHEM-ZINC05247026

 MMsINC code: MMs03227423
Type: Neutral
Formula: C22H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CCC
InChI:   InChI=1/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h14,17-19,24H,4-13H2,1-3H3/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)=130.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -5.50827  SlogP: 5.0495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13358  Sterimol/B1: 3.05356  Sterimol/B2: 3.24909  Sterimol/B3: 4.99193
  Sterimol/B4: 5.6205  Sterimol/L: 16.0472 
 
 Surface and Volume Properties
  Accessible surface: 547.133  Positive charged surface: 384.678  Negative charged surface: 162.455  Volume: 344.5
  Hydrophobic surface: 422.417  Hydrophilic surface: 124.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.