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CHEMBRIDGE-ZINC04904128

 MMsINC code: MMs00810111
Type: Neutral
Formula: C14H17NO5S
SMILES:   s1c(NC(=O)\C=C\C(O)=O)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C14H17NO5S/c1-4-20-14(19)9-7-10(8(2)3)21-13(9)15-11(16)5-6-12(17)18/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+

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Potential Energy
Epot(MMFF94)=28.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.47951  SlogP: 2.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449391  Sterimol/B1: 2.57247  Sterimol/B2: 3.62138  Sterimol/B3: 3.62655
  Sterimol/B4: 10.4233  Sterimol/L: 15.5727 
 
 Surface and Volume Properties
  Accessible surface: 576.5  Positive charged surface: 353.848  Negative charged surface: 222.653  Volume: 285.875
  Hydrophobic surface: 339.009  Hydrophilic surface: 237.491
 
 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


MMs00810112
CHEMBRIDGE-ZINC04904128