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CHEMBLOCK-ZINC04743689

 MMsINC code: MMs00575711
Type: Ionized
Formula: C8H7O4S-
SMILES:   s1cc(OC(=O)C)c(C)c1C(=O)[O-]
InChI:   InChI=1/C8H8O4S/c1-4-6(12-5(2)9)3-13-7(4)8(10)11/h3H,1-2H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: -1.93539  SlogP: 0.34532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328991  Sterimol/B1: 1.969  Sterimol/B2: 2.56693  Sterimol/B3: 2.65416
  Sterimol/B4: 6.19773  Sterimol/L: 12.3182 
 
 Surface and Volume Properties
  Accessible surface: 370.67  Positive charged surface: 165.481  Negative charged surface: 205.189  Volume: 166.25
  Hydrophobic surface: 246.465  Hydrophilic surface: 124.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00575710
CHEMBLOCK-ZINC04743689