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


PUBCHEM-ZINC06468632

 MMsINC code: MMs03750259
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C=C
InChI:   InChI=1/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,14-18,22-23H,1,5-13H2,2-3H3/t14-,15+,16+,17-,18+,19+,20+,21+/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)=132.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.14865  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148011  Sterimol/B1: 2.43388  Sterimol/B2: 2.6002  Sterimol/B3: 5.03781
  Sterimol/B4: 6.00046  Sterimol/L: 14.9366 
 
 Surface and Volume Properties
  Accessible surface: 524.054  Positive charged surface: 383.442  Negative charged surface: 140.612  Volume: 336.75
  Hydrophobic surface: 381.853  Hydrophilic surface: 142.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.