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


FDA-ZINC03830361

 MMsINC code: MMs01726153
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3C)=CC(=O)CC1)C)C
InChI:   InChI=1/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,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)=123.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -5.3065  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222447  Sterimol/B1: 2.41592  Sterimol/B2: 3.28212  Sterimol/B3: 4.67819
  Sterimol/B4: 6.78605  Sterimol/L: 13.8036 
 
 Surface and Volume Properties
  Accessible surface: 504.667  Positive charged surface: 344.621  Negative charged surface: 160.046  Volume: 328.125
  Hydrophobic surface: 367.578  Hydrophilic surface: 137.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.