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


ENAMINE-ZINC04950788

 MMsINC code: MMs01569721
Type: Neutral
Formula: C17H25NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCC=C
InChI:   InChI=1/C17H25NO9/c1-6-7-23-17-14(18-9(2)19)16(26-12(5)22)15(25-11(4)21)13(27-17)8-24-10(3)20/h6,13-17H,1,7-8H2,2-5H3,(H,18,19)/t13-,14+,15+,16-,17-/m0/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)=64.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.385 g/mol  logS: -1.82814  SlogP: -0.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286085  Sterimol/B1: 2.28007  Sterimol/B2: 4.26215  Sterimol/B3: 7.22684
  Sterimol/B4: 7.85922  Sterimol/L: 14.1843 
 
 Surface and Volume Properties
  Accessible surface: 665.399  Positive charged surface: 411.893  Negative charged surface: 253.506  Volume: 351.625
  Hydrophobic surface: 465.963  Hydrophilic surface: 199.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.