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


PUBCHEM-ZINC04831462

 MMsINC code: MMs03177196
Type: Neutral
Formula: C22H34O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC(OC)=O
InChI:   InChI=1/C22H34O4/c1-20-9-6-15(23)12-14(20)4-5-16-17(20)7-10-21(2)18(16)8-11-22(21,25)13-19(24)26-3/h4,15-18,23,25H,5-13H2,1-3H3/t15-,16-,17+,18-,20-,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)=144.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -3.90682  SlogP: 3.6043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123394  Sterimol/B1: 2.74248  Sterimol/B2: 3.22715  Sterimol/B3: 4.90851
  Sterimol/B4: 5.57899  Sterimol/L: 17.0976 
 
 Surface and Volume Properties
  Accessible surface: 574.747  Positive charged surface: 445.648  Negative charged surface: 129.099  Volume: 362.875
  Hydrophobic surface: 441.075  Hydrophilic surface: 133.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.