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PUBCHEM-ZINC03869805

 MMsINC code: MMs03078931
Type: Ionized
Formula: C5H9O8P-2
SMILES:   P(OCC(=O)C(O)C(O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.093 g/mol  logS: 0.95765  SlogP: -4.9553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114815  Sterimol/B1: 2.76894  Sterimol/B2: 3.50369  Sterimol/B3: 3.54249
  Sterimol/B4: 4.56086  Sterimol/L: 12.2023 
 
 Surface and Volume Properties
  Accessible surface: 364.188  Positive charged surface: 177.113  Negative charged surface: 187.076  Volume: 162.5
  Hydrophobic surface: 105.825  Hydrophilic surface: 258.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03078930
PUBCHEM-ZINC03869805