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PUBCHEM-ZINC05131924

 MMsINC code: MMs03206853
Type: Neutral
Formula: C5H11N2O6P
SMILES:   P(O)(O)(=O)CNC(CC(=O)N)C(O)=O
InChI:   InChI=1/C5H11N2O6P/c6-4(8)1-3(5(9)10)7-2-14(11,12)13/h3,7H,1-2H2,(H2,6,8)(H,9,10)(H2,11,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=12.8871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.125 g/mol  logS: 1.45022  SlogP: -3.0304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155301  Sterimol/B1: 2.96561  Sterimol/B2: 3.42187  Sterimol/B3: 4.66014
  Sterimol/B4: 5.04072  Sterimol/L: 10.4564 
 
 Surface and Volume Properties
  Accessible surface: 380.638  Positive charged surface: 242.644  Negative charged surface: 137.994  Volume: 171.5
  Hydrophobic surface: 75.5736  Hydrophilic surface: 305.0644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03206854
PUBCHEM-ZINC05131924