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CHEMDIV-ZINC00214867

 MMsINC code: MMs00841491
Type: Neutral
Formula: C12H15NO5S
SMILES:   s1c(NC(=O)CCC(O)=O)c(cc1CC)C(OC)=O
InChI:   InChI=1/C12H15NO5S/c1-3-7-6-8(12(17)18-2)11(19-7)13-9(14)4-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=25.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -2.20855  SlogP: 1.90037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291907  Sterimol/B1: 2.06374  Sterimol/B2: 2.26831  Sterimol/B3: 3.44147
  Sterimol/B4: 9.22492  Sterimol/L: 15.1589 
 
 Surface and Volume Properties
  Accessible surface: 519.125  Positive charged surface: 357.043  Negative charged surface: 162.081  Volume: 252.125
  Hydrophobic surface: 330.212  Hydrophilic surface: 188.913
 
 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


MMs00841492
CHEMDIV-ZINC00214867