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PUBCHEM-ZINC03643218

 MMsINC code: MMs03032138
Type: Ionized
Formula: C5H11NO6P-
SMILES:   P(O)(O)(=O)CCC(O)C(N)C(=O)[O-]
InChI:   InChI=1/C5H12NO6P/c6-4(5(8)9)3(7)1-2-13(10,11)12/h3-4,7H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-28.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.118 g/mol  logS: 1.1321  SlogP: -4.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938213  Sterimol/B1: 3.14886  Sterimol/B2: 3.28025  Sterimol/B3: 3.37972
  Sterimol/B4: 4.04422  Sterimol/L: 12.8545 
 
 Surface and Volume Properties
  Accessible surface: 377.222  Positive charged surface: 203.805  Negative charged surface: 173.416  Volume: 163.625
  Hydrophobic surface: 84.0281  Hydrophilic surface: 293.1939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03032137
PUBCHEM-ZINC03643218