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PUBCHEM-ZINC01529639

 MMsINC code: MMs02812965
Type: Neutral
Formula: C6H15N2O6P
SMILES:   P(OC(CCC(N)C(O)=O)CN)(O)(O)=O
InChI:   InChI=1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=-42.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.168 g/mol  logS: 1.04232  SlogP: -2.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146564  Sterimol/B1: 2.87306  Sterimol/B2: 3.39077  Sterimol/B3: 3.63817
  Sterimol/B4: 6.3929  Sterimol/L: 11.6388 
 
 Surface and Volume Properties
  Accessible surface: 430.455  Positive charged surface: 283.222  Negative charged surface: 147.232  Volume: 198.5
  Hydrophobic surface: 102.795  Hydrophilic surface: 327.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02812966
PUBCHEM-ZINC01529639