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PUBCHEM-ZINC05419359

 MMsINC code: MMs03263220
Type: Neutral
Formula: C8H12NO5PS
SMILES:   S(P(O)(O)=O)Cc1c[nH+]c(C)c([O-])c1CO
InChI:   InChI=1/C8H12NO5PS/c1-5-8(11)7(3-10)6(2-9-5)4-16-15(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=-24.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.226 g/mol  logS: -0.4931  SlogP: 0.23372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161448  Sterimol/B1: 2.49809  Sterimol/B2: 2.97595  Sterimol/B3: 3.74698
  Sterimol/B4: 6.92474  Sterimol/L: 11.6035 
 
 Surface and Volume Properties
  Accessible surface: 424.362  Positive charged surface: 247.009  Negative charged surface: 177.353  Volume: 209.875
  Hydrophobic surface: 147.009  Hydrophilic surface: 277.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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: no related molecules available.