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PUBCHEM-ZINC06520374

 MMsINC code: MMs03778846
Type: Ionized
Formula: C8H9N2O6P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C(=O)N)(=O)([O-])[O-]
InChI:   InChI=1/C8H11N2O6P/c1-4-7(11)6(8(9)12)5(2-10-4)3-16-17(13,14)15/h2,11H,3H2,1H3,(H2,9,12)(H2,13,14,15)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.90474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.142 g/mol  logS: -0.268  SlogP: -2.40668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448577  Sterimol/B1: 2.55168  Sterimol/B2: 2.7144  Sterimol/B3: 3.04
  Sterimol/B4: 7.4188  Sterimol/L: 11.7932 
 
 Surface and Volume Properties
  Accessible surface: 413.217  Positive charged surface: 203.805  Negative charged surface: 209.412  Volume: 198.25
  Hydrophobic surface: 131.518  Hydrophilic surface: 281.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03778845
PUBCHEM-ZINC06520374