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CHEMDIV-ZINC00169086

 MMsINC code: MMs00835247
Type: Ionized
Formula: C13H13O3S-
SMILES:   S(Cc1cc2cc(oc2cc1)C(=O)[O-])C(C)C
InChI:   InChI=1/C13H14O3S/c1-8(2)17-7-9-3-4-11-10(5-9)6-12(16-11)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -4.83284  SlogP: 2.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041621  Sterimol/B1: 2.28224  Sterimol/B2: 3.64917  Sterimol/B3: 3.94248
  Sterimol/B4: 4.39042  Sterimol/L: 15.9508 
 
 Surface and Volume Properties
  Accessible surface: 480.037  Positive charged surface: 250.945  Negative charged surface: 223.721  Volume: 235.5
  Hydrophobic surface: 303.798  Hydrophilic surface: 176.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00835246
CHEMDIV-ZINC00169086