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PUBCHEM-ZINC03869812

 MMsINC code: MMs03078945
Type: Ionized
Formula: C6H13O9P-2
SMILES:   P(OCC(O)C(O)C(O)C(O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.135 g/mol  logS: 1.69408  SlogP: -5.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887056  Sterimol/B1: 3.00265  Sterimol/B2: 3.33733  Sterimol/B3: 3.59818
  Sterimol/B4: 4.48133  Sterimol/L: 14.524 
 
 Surface and Volume Properties
  Accessible surface: 417.008  Positive charged surface: 224.984  Negative charged surface: 192.023  Volume: 191
  Hydrophobic surface: 122.028  Hydrophilic surface: 294.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  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:


MMs03078944
PUBCHEM-ZINC03869812