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PUBCHEM-ZINC05101169

 MMsINC code: MMs03200121
Type: Ionized
Formula: C13H14NO5S-
SMILES:   s1c(NC(=O)\C=C\C(=O)[O-])c(cc1CCC)C(OC)=O
InChI:   InChI=1/C13H15NO5S/c1-3-4-8-7-9(13(18)19-2)12(20-8)14-10(15)5-6-11(16)17/h5-7H,3-4H2,1-2H3,(H,14,15)(H,16,17)/p-1/b6-5+

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Potential Energy
Epot(MMFF94)=11.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -3.7262  SlogP: 0.73177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266959  Sterimol/B1: 2.45315  Sterimol/B2: 2.83111  Sterimol/B3: 3.21786
  Sterimol/B4: 8.84585  Sterimol/L: 16.4535 
 
 Surface and Volume Properties
  Accessible surface: 542.726  Positive charged surface: 320.683  Negative charged surface: 222.042  Volume: 264.875
  Hydrophobic surface: 332.072  Hydrophilic surface: 210.654
 
 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:


MMs03200120
PUBCHEM-ZINC05101169