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


PUBCHEM-ZINC06256179

 MMsINC code: MMs03641638
Type: Neutral
Formula: C22H32O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(CC(C)C)c(O)cc1CC3
InChI:   InChI=1/C22H32O2/c1-13(2)10-15-11-18-14(12-20(15)23)4-5-17-16(18)8-9-22(3)19(17)6-7-21(22)24/h11-13,16-17,19,21,23-24H,4-10H2,1-3H3/t16-,17-,19-,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)=100.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -5.92452  SlogP: 4.80764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776086  Sterimol/B1: 2.82982  Sterimol/B2: 3.20297  Sterimol/B3: 3.94876
  Sterimol/B4: 6.47847  Sterimol/L: 16.0897 
 
 Surface and Volume Properties
  Accessible surface: 563.746  Positive charged surface: 416.72  Negative charged surface: 147.025  Volume: 347.375
  Hydrophobic surface: 435.126  Hydrophilic surface: 128.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.