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PUBCHEM-ZINC03650803

 MMsINC code: MMs03033954
Type: Ionized
Formula: C5H9O7P-2
SMILES:   P(OCC(=O)C(O)C(O)C)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-1.30618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.094 g/mol  logS: 0.4279  SlogP: -3.9277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20405  Sterimol/B1: 2.24521  Sterimol/B2: 3.17049  Sterimol/B3: 3.2355
  Sterimol/B4: 5.9607  Sterimol/L: 9.6716 
 
 Surface and Volume Properties
  Accessible surface: 353.047  Positive charged surface: 163.875  Negative charged surface: 189.171  Volume: 158.25
  Hydrophobic surface: 102.69  Hydrophilic surface: 250.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03033953
PUBCHEM-ZINC03650803