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PUBCHEM-ZINC06232636

 MMsINC code: MMs03626197
Type: Neutral
Formula: C8H10NO7P
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)

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Potential Energy
Epot(MMFF94)=-22.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.142 g/mol  logS: 0.02382  SlogP: -1.04798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438486  Sterimol/B1: 3.09572  Sterimol/B2: 3.32261  Sterimol/B3: 3.46068
  Sterimol/B4: 6.4182  Sterimol/L: 12.9763 
 
 Surface and Volume Properties
  Accessible surface: 439.811  Positive charged surface: 228.535  Negative charged surface: 211.276  Volume: 202.375
  Hydrophobic surface: 160.903  Hydrophilic surface: 278.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03626198
PUBCHEM-ZINC06232636