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PUBCHEM-ZINC05953202

 MMsINC code: MMs03458029
Type: Ionized
Formula: C14H18NO5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=16.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.366 g/mol  logS: -2.99798  SlogP: 1.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569399  Sterimol/B1: 2.5759  Sterimol/B2: 3.60564  Sterimol/B3: 3.69175
  Sterimol/B4: 10.2852  Sterimol/L: 14.7955 
 
 Surface and Volume Properties
  Accessible surface: 582.471  Positive charged surface: 363.548  Negative charged surface: 218.923  Volume: 284.5
  Hydrophobic surface: 355.87  Hydrophilic surface: 226.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03458028
PUBCHEM-ZINC05953202