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


ENAMINE-ZINC05216354

 MMsINC code: MMs01600430
Type: Neutral
Formula: C20H26N2O6
SMILES:   O(C(=O)c1[nH]c(C)c(C(O)C)c1C)C(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)
C
InChI:   InChI=1/C20H26N2O6/c1-8-14(12(5)23)10(3)22-17(8)20(26)28-13(6)18(24)16-9(2)15(11(4)21-16)19(25)27-7/h12-13,21-23H,1-7H3/t12-,13+/m1/s1

Download   format file 
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)=85.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.436 g/mol  logS: -2.81303  SlogP: 2.94008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332816  Sterimol/B1: 2.77182  Sterimol/B2: 3.0176  Sterimol/B3: 4.95912
  Sterimol/B4: 7.05582  Sterimol/L: 20.8002 
 
 Surface and Volume Properties
  Accessible surface: 686.613  Positive charged surface: 431.063  Negative charged surface: 255.549  Volume: 372.25
  Hydrophobic surface: 472.419  Hydrophilic surface: 214.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.