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PUBCHEM-ZINC06520374

 MMsINC code: MMs03778845
Type: Neutral
Formula: C8H11N2O6P
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)

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Potential Energy
Epot(MMFF94)=-33.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.158 g/mol  logS: -0.12496  SlogP: -1.14268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685359  Sterimol/B1: 2.55196  Sterimol/B2: 3.07312  Sterimol/B3: 3.48206
  Sterimol/B4: 6.87156  Sterimol/L: 12.9574 
 
 Surface and Volume Properties
  Accessible surface: 448.442  Positive charged surface: 259.428  Negative charged surface: 189.014  Volume: 203.625
  Hydrophobic surface: 125.474  Hydrophilic surface: 322.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  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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Ions/Tautomers related molecules


MMs03778846
PUBCHEM-ZINC06520374