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


IBS-ZINC01684190

 MMsINC code: MMs01771789
Type: Neutral
Formula: C21H34O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,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)=138.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.99113  SlogP: 3.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206837  Sterimol/B1: 2.13429  Sterimol/B2: 3.31423  Sterimol/B3: 5.03202
  Sterimol/B4: 6.82381  Sterimol/L: 13.844 
 
 Surface and Volume Properties
  Accessible surface: 521.977  Positive charged surface: 376.993  Negative charged surface: 144.983  Volume: 339.625
  Hydrophobic surface: 398.849  Hydrophilic surface: 123.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.