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PUBCHEM-ZINC01529852

 MMsINC code: MMs02813095
Type: Neutral
Formula: C5H11N2O7P
SMILES:   P(OCC(=O)NCC(N)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)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-38.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.124 g/mol  logS: 0.96465  SlogP: -3.4464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506088  Sterimol/B1: 2.62712  Sterimol/B2: 2.7524  Sterimol/B3: 3.34465
  Sterimol/B4: 4.17938  Sterimol/L: 14.6414 
 
 Surface and Volume Properties
  Accessible surface: 437.301  Positive charged surface: 262.655  Negative charged surface: 174.646  Volume: 182.5
  Hydrophobic surface: 85.2901  Hydrophilic surface: 352.0109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs02813096
PUBCHEM-ZINC01529852