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PUBCHEM-ZINC05159567

 MMsINC code: MMs03215383
Type: Ionized
Formula: C9H13N3O6P-
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C([NH3+])C(=O)N)(=O)([O-])[O-]
InChI:   InChI=1/C9H14N3O6P/c1-4-8(13)6(7(10)9(11)14)5(2-12-4)3-18-19(15,16)17/h2,7,13H,3,10H2,1H3,(H2,11,14)(H2,15,16,17)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-53.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.192 g/mol  logS: 0.06503  SlogP: -3.64178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242099  Sterimol/B1: 3.29521  Sterimol/B2: 3.73497  Sterimol/B3: 4.55837
  Sterimol/B4: 6.26591  Sterimol/L: 12.1774 
 
 Surface and Volume Properties
  Accessible surface: 448.352  Positive charged surface: 261.396  Negative charged surface: 186.956  Volume: 226
  Hydrophobic surface: 140.89  Hydrophilic surface: 307.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 2
  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: 0
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MMs03215382
PUBCHEM-ZINC05159567