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PUBCHEM-ZINC06232636

 MMsINC code: MMs03626198
Type: Ionized
Formula: C8H8NO7P-2
SMILES:   P(OCc1c[n+]([O-])c(C)c(O)c1C=O)(=O)([O-])[O-]
InChI:   InChI=1/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)/p-2

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Potential Energy
Epot(MMFF94)=1.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.126 g/mol  logS: -0.11922  SlogP: -2.31198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323033  Sterimol/B1: 3.01097  Sterimol/B2: 3.16003  Sterimol/B3: 3.70842
  Sterimol/B4: 6.03167  Sterimol/L: 12.4607 
 
 Surface and Volume Properties
  Accessible surface: 420.581  Positive charged surface: 171.058  Negative charged surface: 249.523  Volume: 192.5
  Hydrophobic surface: 168.936  Hydrophilic surface: 251.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03626197
PUBCHEM-ZINC06232636