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


NCID-ZINC05923936

 MMsINC code: MMs02511715
Type: Neutral
Formula: C20H30O3
SMILES:   OC1C2=CC(CCC(=O)C3(C(C1)C(CCC3)(C)C)C)C(C)C2=O
InChI:   InChI=1/C20H30O3/c1-12-13-6-7-17(22)20(4)9-5-8-19(2,3)16(20)11-15(21)14(10-13)18(12)23/h10,12-13,15-16,21H,5-9,11H2,1-4H3/t12-,13-,15-,16-,20-/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)=182.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.95071  SlogP: 3.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198672  Sterimol/B1: 2.73914  Sterimol/B2: 4.4389  Sterimol/B3: 4.74715
  Sterimol/B4: 4.87816  Sterimol/L: 13.1947 
 
 Surface and Volume Properties
  Accessible surface: 490.521  Positive charged surface: 346.472  Negative charged surface: 144.049  Volume: 321.75
  Hydrophobic surface: 343.837  Hydrophilic surface: 146.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.