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PUBCHEM-ZINC05953205

 MMsINC code: MMs03458032
Type: Neutral
Formula: C13H17NO5S
SMILES:   s1c(NC(=O)CCCC(O)=O)c(cc1C)C(OCC)=O
InChI:   InChI=1/C13H17NO5S/c1-3-19-13(18)9-7-8(2)20-12(9)14-10(15)5-4-6-11(16)17/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=30.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.53576  SlogP: 2.42662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142072  Sterimol/B1: 2.38163  Sterimol/B2: 2.5122  Sterimol/B3: 2.52273
  Sterimol/B4: 8.87561  Sterimol/L: 17.634 
 
 Surface and Volume Properties
  Accessible surface: 563.161  Positive charged surface: 362.825  Negative charged surface: 200.336  Volume: 270.75
  Hydrophobic surface: 376.417  Hydrophilic surface: 186.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03458033
PUBCHEM-ZINC05953205