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


IBS-ZINC01713836

 MMsINC code: MMs01771865
Type: Neutral
Formula: C23H30O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)C(=O)C
InChI:   InChI=1/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23-/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)=126.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.489 g/mol  logS: -4.89623  SlogP: 4.1852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125865  Sterimol/B1: 2.23595  Sterimol/B2: 2.54747  Sterimol/B3: 5.68477
  Sterimol/B4: 6.37341  Sterimol/L: 17.1705 
 
 Surface and Volume Properties
  Accessible surface: 569.773  Positive charged surface: 345.576  Negative charged surface: 224.197  Volume: 363.125
  Hydrophobic surface: 441.614  Hydrophilic surface: 128.159
 
 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.