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


ACROSORGANICS-ZINC03861209

 MMsINC code: MMs00015782
Type: Ionized
Formula: C11H16N2O9-2
SMILES:   OC(C[NH+](CC(=O)[O-])CC(=O)[O-])C[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-2

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)=76.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.254 g/mol  logS: -0.16016  SlogP: -10.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221594  Sterimol/B1: 4.208  Sterimol/B2: 4.65402  Sterimol/B3: 4.82234
  Sterimol/B4: 5.41197  Sterimol/L: 12.4758 
 
 Surface and Volume Properties
  Accessible surface: 504.521  Positive charged surface: 244.714  Negative charged surface: 259.807  Volume: 262.875
  Hydrophobic surface: 133.044  Hydrophilic surface: 371.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 8  Basic groups: 2
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs00015781
ACROSORGANICS-ZINC03861209