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PUBCHEM-ZINC05829748

 MMsINC code: MMs03404739
Type: Ionized
Formula: C2H6NO6P-2
SMILES:   P(OCC(O)NO)(=O)([O-])[O-]
InChI:   InChI=1/C2H8NO6P/c4-2(3-5)1-9-10(6,7)8/h2-5H,1H2,(H2,6,7,8)/p-2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-41.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.045 g/mol  logS: 1.50844  SlogP: -3.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276303  Sterimol/B1: 2.18797  Sterimol/B2: 2.34092  Sterimol/B3: 3.66095
  Sterimol/B4: 4.752  Sterimol/L: 8.62676 
 
 Surface and Volume Properties
  Accessible surface: 281.028  Positive charged surface: 110.585  Negative charged surface: 170.443  Volume: 109.5
  Hydrophobic surface: 68.4619  Hydrophilic surface: 212.5661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  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
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Parent related molecule:


MMs03404738
PUBCHEM-ZINC05829748