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


PUBCHEM-ZINC05438416

 MMsINC code: MMs03269377
Type: Neutral
Formula: C21H30O2
SMILES:   OC1C=C2CCC3C4CCC(C(=O)C)C4(CCC3C2(C=C1)C)C
InChI:   InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,15-19,23H,4-7,9,11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-/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)=161.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.90384  SlogP: 4.2913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202792  Sterimol/B1: 1.98734  Sterimol/B2: 2.60888  Sterimol/B3: 5.41496
  Sterimol/B4: 7.34724  Sterimol/L: 13.3461 
 
 Surface and Volume Properties
  Accessible surface: 506.963  Positive charged surface: 361.614  Negative charged surface: 145.349  Volume: 321.125
  Hydrophobic surface: 384.796  Hydrophilic surface: 122.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.