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PUBCHEM-ZINC03646273

 MMsINC code: MMs03032888
Type: Neutral
Formula: C6H14NO7P
SMILES:   P(OCC(O)CO)(O)(=O)CNCC(O)=O
InChI:   InChI=1/C6H14NO7P/c8-2-5(9)3-14-15(12,13)4-7-1-6(10)11/h5,7-9H,1-4H2,(H,10,11)(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=55.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.152 g/mol  logS: 1.6706  SlogP: -2.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560053  Sterimol/B1: 2.71959  Sterimol/B2: 3.22824  Sterimol/B3: 3.50001
  Sterimol/B4: 4.24816  Sterimol/L: 15.9181 
 
 Surface and Volume Properties
  Accessible surface: 458.348  Positive charged surface: 315.056  Negative charged surface: 143.293  Volume: 196.375
  Hydrophobic surface: 159.493  Hydrophilic surface: 298.855
 
 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


MMs03032889
PUBCHEM-ZINC03646273