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


PUBCHEM-ZINC05227988

 MMsINC code: MMs03225806
Type: Neutral
Formula: C23H34O6
SMILES:   O(C(=O)C)C1CC2CCC3C(CC(=O)C4(C)C(CCC34O)C(OC)=O)C2(CC1)C
InChI:   InChI=1/C23H34O6/c1-13(24)29-15-7-9-21(2)14(11-15)5-6-16-18(21)12-19(25)22(3)17(20(26)28-4)8-10-23(16,22)27/h14-18,27H,5-12H2,1-4H3/t14-,15+,16-,17-,18+,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)=145.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -3.59489  SlogP: 3.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177114  Sterimol/B1: 2.30884  Sterimol/B2: 3.13089  Sterimol/B3: 5.61812
  Sterimol/B4: 8.32371  Sterimol/L: 15.7121 
 
 Surface and Volume Properties
  Accessible surface: 622.055  Positive charged surface: 441.79  Negative charged surface: 180.265  Volume: 387.125
  Hydrophobic surface: 495.797  Hydrophilic surface: 126.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.