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


PUBCHEM-ZINC05133391

 MMsINC code: MMs03208309
Type: Ionized
Formula: C11H18NO8-
SMILES:   O=C1N(CC(O)C(O)C(O)C(O)CO)C(CC1)C(=O)[O-]
InChI:   InChI=1/C11H19NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h5-7,9-10,13-15,17-18H,1-4H2,(H,19,20)/p-1/t5-,6+,7+,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)=72.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.264 g/mol  logS: 0.86676  SlogP: -4.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717926  Sterimol/B1: 2.79292  Sterimol/B2: 3.97998  Sterimol/B3: 4.25563
  Sterimol/B4: 4.7556  Sterimol/L: 15.146 
 
 Surface and Volume Properties
  Accessible surface: 491.92  Positive charged surface: 303.898  Negative charged surface: 188.022  Volume: 250
  Hydrophobic surface: 201.105  Hydrophilic surface: 290.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03208308
PUBCHEM-ZINC05133391