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PUBCHEM-ZINC03870802

 MMsINC code: MMs03079919
Type: Ionized
Formula: C6H15NO8P-
SMILES:   P(OCC(O)C(O)C(O)C([NH3+])CO)(=O)([O-])[O-]
InChI:   InChI=1/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1/t3-,4-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.159 g/mol  logS: 1.82457  SlogP: -6.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10072  Sterimol/B1: 2.52866  Sterimol/B2: 3.14567  Sterimol/B3: 4.09528
  Sterimol/B4: 4.31502  Sterimol/L: 14.4777 
 
 Surface and Volume Properties
  Accessible surface: 422.053  Positive charged surface: 254.704  Negative charged surface: 167.349  Volume: 197.125
  Hydrophobic surface: 129.414  Hydrophilic surface: 292.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03079918
PUBCHEM-ZINC03870802