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


NCID-ZINC04523376

 MMsINC code: MMs02389776
Type: Neutral
Formula: C11H19NO9
SMILES:   OC(C(NC(=O)C)C(O)CC(=O)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10-/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)=97.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.271 g/mol  logS: 1.03312  SlogP: -4.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952384  Sterimol/B1: 2.25904  Sterimol/B2: 3.0501  Sterimol/B3: 3.83798
  Sterimol/B4: 7.50324  Sterimol/L: 16.6258 
 
 Surface and Volume Properties
  Accessible surface: 518.748  Positive charged surface: 329.725  Negative charged surface: 189.023  Volume: 259
  Hydrophobic surface: 184.628  Hydrophilic surface: 334.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02389777
NCID-ZINC04523376