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


ANALYTICONDISCOVERY-ZINC04260572

 MMsINC code: MMs00034630
Type: Neutral
Formula: C23H30O5
SMILES:   O1C2CCC3(C(CCC4OC(=O)CC34)C2(COC1COc1ccccc1)C)C
InChI:   InChI=1/C23H30O5/c1-22-11-10-19-23(2,18(22)9-8-17-16(22)12-20(24)27-17)14-26-21(28-19)13-25-15-6-4-3-5-7-15/h3-7,16-19,21H,8-14H2,1-2H3/t16-,17-,18-,19-,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)=138.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -4.31611  SlogP: 3.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135678  Sterimol/B1: 3.61179  Sterimol/B2: 3.97128  Sterimol/B3: 4.85729
  Sterimol/B4: 6.6612  Sterimol/L: 15.8125 
 
 Surface and Volume Properties
  Accessible surface: 570.062  Positive charged surface: 371.19  Negative charged surface: 198.872  Volume: 369.875
  Hydrophobic surface: 448.449  Hydrophilic surface: 121.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.