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


PHARMEK-ZINC00969810

 MMsINC code: MMs02618392
Type: Neutral
Formula: C21H29NO6
SMILES:   OC1(CC(=O)C(C(OC)=O)C(C1C(OC)=O)c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C21H29NO6/c1-6-22(7-2)14-10-8-13(9-11-14)16-17(19(24)27-4)15(23)12-21(3,26)18(16)20(25)28-5/h8-11,16-18,26H,6-7,12H2,1-5H3/t16-,17+,18+,21+/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)=111.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.464 g/mol  logS: -2.69238  SlogP: 1.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184907  Sterimol/B1: 3.20142  Sterimol/B2: 3.30479  Sterimol/B3: 5.99046
  Sterimol/B4: 9.45393  Sterimol/L: 14.237 
 
 Surface and Volume Properties
  Accessible surface: 647.405  Positive charged surface: 485.254  Negative charged surface: 162.151  Volume: 380.625
  Hydrophobic surface: 470.179  Hydrophilic surface: 177.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.