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


NCID-ZINC04691928

 MMsINC code: MMs02393560
Type: Neutral
Formula: C20H30O3
SMILES:   OC1(CCC2C3C(C4(C(CC(=O)CC4)CC3)C)C(=O)CC12C)C
InChI:   InChI=1/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14-,15-,17+,18-,19-,20-/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)=130.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.1099  SlogP: 3.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136233  Sterimol/B1: 2.27772  Sterimol/B2: 3.91373  Sterimol/B3: 4.96809
  Sterimol/B4: 5.01971  Sterimol/L: 14.4246 
 
 Surface and Volume Properties
  Accessible surface: 501.68  Positive charged surface: 348.215  Negative charged surface: 153.465  Volume: 317.75
  Hydrophobic surface: 361.354  Hydrophilic surface: 140.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.