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


PUBCHEM-ZINC05166628

 MMsINC code: MMs03219052
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,18-,19-,20-,21+,22-,23-/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)=117.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -4.85287  SlogP: 4.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886697  Sterimol/B1: 3.33748  Sterimol/B2: 4.13235  Sterimol/B3: 4.4426
  Sterimol/B4: 4.83779  Sterimol/L: 19.0217 
 
 Surface and Volume Properties
  Accessible surface: 625.259  Positive charged surface: 432.604  Negative charged surface: 192.655  Volume: 378.75
  Hydrophobic surface: 512.623  Hydrophilic surface: 112.636
 
 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.