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


PUBCHEM-ZINC01434085

 MMsINC code: MMs02805264
Type: Neutral
Formula: C21H30O4
SMILES:   O1CCOC12CC1(C3(OC3CC3C4C(CCC4=O)(CCC13)C)CC2)C
InChI:   InChI=1/C21H30O4/c1-18-5-3-14-13(17(18)15(22)4-6-18)11-16-21(25-16)8-7-20(12-19(14,21)2)23-9-10-24-20/h13-14,16-17H,3-12H2,1-2H3/t13-,14+,16-,17-,18+,19-,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)=153.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.99881  SlogP: 3.4726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150604  Sterimol/B1: 2.41855  Sterimol/B2: 2.98472  Sterimol/B3: 5.46669
  Sterimol/B4: 6.40061  Sterimol/L: 14.3731 
 
 Surface and Volume Properties
  Accessible surface: 536.373  Positive charged surface: 397.148  Negative charged surface: 139.224  Volume: 334.625
  Hydrophobic surface: 442.579  Hydrophilic surface: 93.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.