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


FDA-ZINC03830808

 MMsINC code: MMs01726727
Type: Neutral
Formula: C24H32O4
SMILES:   O(C(=O)C)C1(CCC2C3C(C4C(=CC(OC(=O)C)CC4)CC3)CCC12C)C#C
InChI:   InChI=1/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20-,21+,22+,23+,24+/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)=108.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.8896  SlogP: 4.42591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131561  Sterimol/B1: 2.89551  Sterimol/B2: 4.25962  Sterimol/B3: 4.51473
  Sterimol/B4: 6.14355  Sterimol/L: 18.3464 
 
 Surface and Volume Properties
  Accessible surface: 644.615  Positive charged surface: 428.775  Negative charged surface: 215.839  Volume: 387.75
  Hydrophobic surface: 555.084  Hydrophilic surface: 89.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.