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PUBCHEM-ZINC05953202

 MMsINC code: MMs03458028
Type: Neutral
Formula: C14H19NO5S
SMILES:   s1c(NC(=O)CCC(O)=O)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C14H19NO5S/c1-4-20-14(19)9-7-10(8(2)3)21-13(9)15-11(16)5-6-12(17)18/h7-8H,4-6H2,1-3H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=28.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -2.73753  SlogP: 2.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470912  Sterimol/B1: 2.56739  Sterimol/B2: 3.62158  Sterimol/B3: 3.6262
  Sterimol/B4: 10.3654  Sterimol/L: 15.8093 
 
 Surface and Volume Properties
  Accessible surface: 581.727  Positive charged surface: 389.025  Negative charged surface: 192.703  Volume: 287
  Hydrophobic surface: 352.916  Hydrophilic surface: 228.811
 
 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


MMs03458029
PUBCHEM-ZINC05953202