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


PUBCHEM-ZINC02047394

 MMsINC code: MMs02865369
Type: Neutral
Formula: C12H19N2O8P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC(C(O)=O)COC)(O)(O)=O
InChI:   InChI=1/C12H19N2O8P/c1-7-11(15)9(4-14-10(6-21-2)12(16)17)8(3-13-7)5-22-23(18,19)20/h3,10,14-15H,4-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/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)=-12.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.264 g/mol  logS: 0.24818  SlogP: -0.78598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149513  Sterimol/B1: 2.03207  Sterimol/B2: 3.76352  Sterimol/B3: 4.27589
  Sterimol/B4: 10.5787  Sterimol/L: 13.1818 
 
 Surface and Volume Properties
  Accessible surface: 582.59  Positive charged surface: 402.861  Negative charged surface: 179.729  Volume: 291.375
  Hydrophobic surface: 274.793  Hydrophilic surface: 307.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02865370
PUBCHEM-ZINC02047394