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PUBCHEM-ZINC02047379

 MMsINC code: MMs02865363
Type: Ionized
Formula: C9H15O8P-2
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)/p-2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.15234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.185 g/mol  logS: -1.27081  SlogP: -1.9635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525227  Sterimol/B1: 3.34296  Sterimol/B2: 3.51536  Sterimol/B3: 3.64696
  Sterimol/B4: 4.97667  Sterimol/L: 16.969 
 
 Surface and Volume Properties
  Accessible surface: 513.743  Positive charged surface: 289.878  Negative charged surface: 223.865  Volume: 232.75
  Hydrophobic surface: 249.815  Hydrophilic surface: 263.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02865362
PUBCHEM-ZINC02047379