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PUBCHEM-ZINC03869844

 MMsINC code: MMs03078972
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-38.884 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: 0.0874205  Sterimol/B1: 2.2071  Sterimol/B2: 3.03679  Sterimol/B3: 3.51712
  Sterimol/B4: 4.6831  Sterimol/L: 12.6274 
 
 Surface and Volume Properties
  Accessible surface: 383.925  Positive charged surface: 209.17  Negative charged surface: 174.754  Volume: 165
  Hydrophobic surface: 127.476  Hydrophilic surface: 256.449
 
 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


MMs03078973
PUBCHEM-ZINC03869844