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NCID-ZINC01663869

 MMsINC code: MMs02300190
Type: Ionized
Formula: C12H11O3-
SMILES:   O=C(\C=C\C(=O)[O-])c1ccc(cc1C)C
InChI:   InChI=1/C12H12O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/p-1/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.217 g/mol  logS: -3.39974  SlogP: 0.79224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476623  Sterimol/B1: 2.92957  Sterimol/B2: 3.08139  Sterimol/B3: 3.27772
  Sterimol/B4: 5.58521  Sterimol/L: 14.0737 
 
 Surface and Volume Properties
  Accessible surface: 417.359  Positive charged surface: 208.549  Negative charged surface: 208.81  Volume: 199.25
  Hydrophobic surface: 279.535  Hydrophilic surface: 137.824
 
 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:


MMs02300189
NCID-ZINC01663869