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


PUBCHEM-ZINC05112885

 MMsINC code: MMs03201300
Type: Neutral
Formula: C11H22N2O8
SMILES:   OC(C(O)C(O)CO)C(O)CNC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/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)=81.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.303 g/mol  logS: 1.29713  SlogP: -4.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464218  Sterimol/B1: 3.23774  Sterimol/B2: 3.69339  Sterimol/B3: 5.12868
  Sterimol/B4: 5.3644  Sterimol/L: 16.9571 
 
 Surface and Volume Properties
  Accessible surface: 551.368  Positive charged surface: 385.203  Negative charged surface: 166.165  Volume: 269.875
  Hydrophobic surface: 157.21  Hydrophilic surface: 394.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  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: no related molecules available.