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


ANALYTICONDISCOVERY-ZINC04236919

 MMsINC code: MMs00032756
Type: Neutral
Formula: C27H39NO5
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)N3CC(O)CC3)C2(COC1Cc1ccccc1)C)C
InChI:   InChI=1/C27H39NO5/c1-26-12-10-23-27(2,17-32-25(33-23)14-18-6-4-3-5-7-18)22(26)9-8-21(30)20(26)15-24(31)28-13-11-19(29)16-28/h3-7,19-23,25,29-30H,8-17H2,1-2H3/t19-,20-,21-,22-,23-,25-,26+,27+/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)=163.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.611 g/mol  logS: -3.75586  SlogP: 3.14737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087284  Sterimol/B1: 2.84514  Sterimol/B2: 4.93708  Sterimol/B3: 5.33668
  Sterimol/B4: 5.80069  Sterimol/L: 19.8272 
 
 Surface and Volume Properties
  Accessible surface: 720.912  Positive charged surface: 531.138  Negative charged surface: 189.774  Volume: 448.875
  Hydrophobic surface: 573.717  Hydrophilic surface: 147.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.