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PUBCHEM-ZINC06753323

 MMsINC code: MMs03850384
Type: Ionized
Formula: C5H11O7P-2
SMILES:   P(OCC(O)C(O)CCO)(=O)([O-])[O-]
InChI:   InChI=1/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/p-2/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=6.07592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.11 g/mol  logS: 1.08723  SlogP: -4.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701267  Sterimol/B1: 3.01012  Sterimol/B2: 3.08016  Sterimol/B3: 3.09449
  Sterimol/B4: 3.90252  Sterimol/L: 13.287 
 
 Surface and Volume Properties
  Accessible surface: 381.415  Positive charged surface: 202.964  Negative charged surface: 178.451  Volume: 165.125
  Hydrophobic surface: 128.311  Hydrophilic surface: 253.104
 
 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:


MMs03850383
PUBCHEM-ZINC06753323