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PUBCHEM-ZINC03869214

 MMsINC code: MMs03078333
Type: Ionized
Formula: C5H11O7P-2
SMILES:   P(OCC(O)C(O)(CO)C)(=O)([O-])[O-]
InChI:   InChI=1/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=15.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.11 g/mol  logS: 0.96179  SlogP: -4.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128934  Sterimol/B1: 2.03203  Sterimol/B2: 3.02202  Sterimol/B3: 3.41925
  Sterimol/B4: 5.19827  Sterimol/L: 12.1322 
 
 Surface and Volume Properties
  Accessible surface: 366.917  Positive charged surface: 180.239  Negative charged surface: 186.678  Volume: 164.5
  Hydrophobic surface: 119.518  Hydrophilic surface: 247.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03078332
PUBCHEM-ZINC03869214