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


PUBCHEM-ZINC00518614

 MMsINC code: MMs02699242
Type: Neutral
Formula: C22H34O3
SMILES:   OC1(C(=O)C)C2(C(CC1C)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C
InChI:   InChI=1/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h5,13,16-19,24-25H,6-12H2,1-4H3/t13-,16+,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)=227.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.511 g/mol  logS: -4.15721  SlogP: 3.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131778  Sterimol/B1: 2.32509  Sterimol/B2: 3.73879  Sterimol/B3: 3.93598
  Sterimol/B4: 6.93857  Sterimol/L: 15.3366 
 
 Surface and Volume Properties
  Accessible surface: 541.941  Positive charged surface: 392.527  Negative charged surface: 149.414  Volume: 348.75
  Hydrophobic surface: 415.069  Hydrophilic surface: 126.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.