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PUBCHEM-ZINC01530326

 MMsINC code: MMs02813298
Type: Ionized
Formula: C6H11O9P-2
SMILES:   P(OCC(O)C(O)C(=O)C(O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.119 g/mol  logS: 1.16019  SlogP: -5.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128698  Sterimol/B1: 2.45862  Sterimol/B2: 2.62485  Sterimol/B3: 3.98708
  Sterimol/B4: 4.64182  Sterimol/L: 12.9058 
 
 Surface and Volume Properties
  Accessible surface: 406.714  Positive charged surface: 194.203  Negative charged surface: 212.511  Volume: 188
  Hydrophobic surface: 102.705  Hydrophilic surface: 304.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02813297
PUBCHEM-ZINC01530326