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PUBCHEM-ZINC00569358

 MMsINC code: MMs02705848
Type: Ionized
Formula: C13H11O3-
SMILES:   o1c(ccc1C(=O)[O-])-c1ccc(cc1C)C
InChI:   InChI=1/C13H12O3/c1-8-3-4-10(9(2)7-8)11-5-6-12(16-11)13(14)15/h3-7H,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)=47.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.228 g/mol  logS: -4.70932  SlogP: 1.92694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409317  Sterimol/B1: 2.89601  Sterimol/B2: 3.02109  Sterimol/B3: 3.96334
  Sterimol/B4: 4.42296  Sterimol/L: 13.9098 
 
 Surface and Volume Properties
  Accessible surface: 425.169  Positive charged surface: 216.819  Negative charged surface: 208.35  Volume: 208.875
  Hydrophobic surface: 330.955  Hydrophilic surface: 94.214
 
 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:


MMs02705847
PUBCHEM-ZINC00569358