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


NCID-ZINC05369027

 MMsINC code: MMs02455213
Type: Neutral
Formula: C24H32O5
SMILES:   O(C(=O)C)C1CC2=CCC3C4C\C(=C/OC(=O)C)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H32O5/c1-14(25)28-13-16-11-21-19-6-5-17-12-18(29-15(2)26)7-9-23(17,3)20(19)8-10-24(21,4)22(16)27/h5,13,18-21H,6-12H2,1-4H3/b16-13+/t18-,19+,20-,21+,23+,24+/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)=138.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -4.53338  SlogP: 4.5069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682003  Sterimol/B1: 2.07468  Sterimol/B2: 3.68384  Sterimol/B3: 3.71877
  Sterimol/B4: 8.38271  Sterimol/L: 20.0284 
 
 Surface and Volume Properties
  Accessible surface: 661.938  Positive charged surface: 424.599  Negative charged surface: 237.339  Volume: 390.625
  Hydrophobic surface: 500.048  Hydrophilic surface: 161.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.