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PUBCHEM-ZINC05167453

 MMsINC code: MMs03219687
Type: Ionized
Formula: C11H12NO5S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])c1cc(O)ccc1O
InChI:   InChI=1/C11H13NO5S/c1-6(13)12-8(11(16)17)5-18-10-4-7(14)2-3-9(10)15/h2-4,8,14-15H,5H2,1H3,(H,12,13)(H,16,17)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=29.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -2.1186  SlogP: -0.5555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553852  Sterimol/B1: 2.34423  Sterimol/B2: 2.62269  Sterimol/B3: 4.01529
  Sterimol/B4: 7.68436  Sterimol/L: 12.8243 
 
 Surface and Volume Properties
  Accessible surface: 452.513  Positive charged surface: 237.279  Negative charged surface: 215.234  Volume: 229.625
  Hydrophobic surface: 245.406  Hydrophilic surface: 207.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03219686
PUBCHEM-ZINC05167453