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


PUBCHEM-ZINC06031523

 MMsINC code: MMs03504089
Type: Neutral
Formula: C20H30O3
SMILES:   O1CC2=C(C3C(C3)C(CC(O)C2C(CCC=C(C)C)C)C)C1=O
InChI:   InChI=1/C20H30O3/c1-11(2)6-5-7-12(3)18-16-10-23-20(22)19(16)15-9-14(15)13(4)8-17(18)21/h6,12-15,17-18,21H,5,7-10H2,1-4H3/t12-,13-,14+,15+,17-,18+/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)=137.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -5.31592  SlogP: 3.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305503  Sterimol/B1: 2.43795  Sterimol/B2: 4.4563  Sterimol/B3: 6.23744
  Sterimol/B4: 7.6429  Sterimol/L: 14.1251 
 
 Surface and Volume Properties
  Accessible surface: 559.062  Positive charged surface: 397.914  Negative charged surface: 161.149  Volume: 335.625
  Hydrophobic surface: 391.378  Hydrophilic surface: 167.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.