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


FDA-ZINC03831454

 MMsINC code: MMs01727357
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CC/C(=C\C)/C(C)C)C)C4(CCC23)C)C1C)C
InChI:   InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8+/t20-,21-,24+,25+,26+,27-,28+,29-,30+/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)=221.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.5335  SlogP: 8.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987947  Sterimol/B1: 2.42283  Sterimol/B2: 2.73423  Sterimol/B3: 6.24871
  Sterimol/B4: 6.75698  Sterimol/L: 18.8336 
 
 Surface and Volume Properties
  Accessible surface: 709.231  Positive charged surface: 512.49  Negative charged surface: 196.74  Volume: 473.125
  Hydrophobic surface: 542.977  Hydrophilic surface: 166.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.