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PUBCHEM-ZINC01532866

 MMsINC code: MMs02813775
Type: Ionized
Formula: C6H11O8P-2
SMILES:   P(OCC(=O)C(O)C(O)C(O)C)(=O)([O-])[O-]
InChI:   InChI=1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=0.52919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.12 g/mol  logS: 0.63044  SlogP: -4.5668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184337  Sterimol/B1: 2.668  Sterimol/B2: 2.81604  Sterimol/B3: 3.94214
  Sterimol/B4: 5.89103  Sterimol/L: 10.5601 
 
 Surface and Volume Properties
  Accessible surface: 385.773  Positive charged surface: 186.602  Negative charged surface: 199.171  Volume: 180.25
  Hydrophobic surface: 122.498  Hydrophilic surface: 263.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs02813774
PUBCHEM-ZINC01532866