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CHEMDIV-ZINC00214867

 MMsINC code: MMs00841492
Type: Ionized
Formula: C12H14NO5S-
SMILES:   s1c(NC(=O)CCC(=O)[O-])c(cc1CC)C(OC)=O
InChI:   InChI=1/C12H15NO5S/c1-3-7-6-8(12(17)18-2)11(19-7)13-9(14)4-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -2.469  SlogP: 0.56567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338293  Sterimol/B1: 2.09756  Sterimol/B2: 2.15362  Sterimol/B3: 3.41825
  Sterimol/B4: 8.93609  Sterimol/L: 15.3792 
 
 Surface and Volume Properties
  Accessible surface: 520.892  Positive charged surface: 330.958  Negative charged surface: 189.934  Volume: 251.25
  Hydrophobic surface: 329.188  Hydrophilic surface: 191.704
 
 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:


MMs00841491
CHEMDIV-ZINC00214867