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PUBCHEM-ZINC05972939

 MMsINC code: MMs03468451
Type: Neutral
Formula: C9H17O8P
SMILES:   P(OCC(OC=O)COC(=O)CCCC)(O)(O)=O
InChI:   InChI=1/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-51.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.201 g/mol  logS: -1.12777  SlogP: -0.6995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310745  Sterimol/B1: 3.00848  Sterimol/B2: 3.07219  Sterimol/B3: 3.28278
  Sterimol/B4: 5.9854  Sterimol/L: 18.1982 
 
 Surface and Volume Properties
  Accessible surface: 530.726  Positive charged surface: 339.649  Negative charged surface: 191.076  Volume: 238.5
  Hydrophobic surface: 249.883  Hydrophilic surface: 280.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03468452
PUBCHEM-ZINC05972939