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PUBCHEM-ZINC03869843

 MMsINC code: MMs03078970
Type: Neutral
Formula: C5H11O7P
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/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-38.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.11 g/mol  logS: 0.89079  SlogP: -2.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711959  Sterimol/B1: 2.37728  Sterimol/B2: 2.6419  Sterimol/B3: 3.38599
  Sterimol/B4: 4.64437  Sterimol/L: 12.6604 
 
 Surface and Volume Properties
  Accessible surface: 385.396  Positive charged surface: 215.114  Negative charged surface: 170.282  Volume: 162
  Hydrophobic surface: 123.099  Hydrophilic surface: 262.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03078971
PUBCHEM-ZINC03869843