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PUBCHEM-ZINC01529852

 MMsINC code: MMs02813096
Type: Ionized
Formula: C5H9N2O7P-2
SMILES:   P(OCC(=O)NCC([NH3+])C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-28.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.108 g/mol  logS: 0.58555  SlogP: -6.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770049  Sterimol/B1: 2.51121  Sterimol/B2: 2.72692  Sterimol/B3: 3.57165
  Sterimol/B4: 4.31001  Sterimol/L: 12.7726 
 
 Surface and Volume Properties
  Accessible surface: 398.578  Positive charged surface: 192.09  Negative charged surface: 206.488  Volume: 173.125
  Hydrophobic surface: 95.1357  Hydrophilic surface: 303.4423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  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: 0
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Parent related molecule:


MMs02813095
PUBCHEM-ZINC01529852