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PUBCHEM-ZINC05479804

 MMsINC code: MMs03281219
Type: Neutral
Formula: C6H12NO7P
SMILES:   P(O)(O)(=O)CN(CCC(O)=O)CC(O)=O
InChI:   InChI=1/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=10.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.136 g/mol  logS: 1.60199  SlogP: -2.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11774  Sterimol/B1: 3.33468  Sterimol/B2: 3.41728  Sterimol/B3: 4.28663
  Sterimol/B4: 6.25682  Sterimol/L: 11.7779 
 
 Surface and Volume Properties
  Accessible surface: 415.056  Positive charged surface: 243.941  Negative charged surface: 171.115  Volume: 188.125
  Hydrophobic surface: 95.4892  Hydrophilic surface: 319.5668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03281220
PUBCHEM-ZINC05479804