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


NCID-ZINC05437996

 MMsINC code: MMs02462322
Type: Neutral
Formula: C16H25ClN2O9
SMILES:   ClCCNC(=O)NC1C(OC(=O)C)C(OC(OC)C1OC(=O)C)COC(=O)C
InChI:   InChI=1/C16H25ClN2O9/c1-8(20)25-7-11-13(26-9(2)21)12(19-16(23)18-6-5-17)14(27-10(3)22)15(24-4)28-11/h11-15H,5-7H2,1-4H3,(H2,18,19,23)/t11-,12+,13+,14+,15-/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)=45.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.834 g/mol  logS: -1.93105  SlogP: -0.3092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21118  Sterimol/B1: 2.73731  Sterimol/B2: 4.14396  Sterimol/B3: 6.38509
  Sterimol/B4: 7.12727  Sterimol/L: 19.197 
 
 Surface and Volume Properties
  Accessible surface: 696.657  Positive charged surface: 449.374  Negative charged surface: 247.283  Volume: 367.625
  Hydrophobic surface: 473.763  Hydrophilic surface: 222.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.