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PUBCHEM-ZINC00569355

 MMsINC code: MMs02705846
Type: Ionized
Formula: C13H11O3-
SMILES:   o1c(ccc1C(=O)[O-])-c1cc(C)c(cc1)C
InChI:   InChI=1/C13H12O3/c1-8-3-4-10(7-9(8)2)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)=45.1651 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: 0.0115368  Sterimol/B1: 2.38909  Sterimol/B2: 2.39003  Sterimol/B3: 3.68502
  Sterimol/B4: 4.96624  Sterimol/L: 13.785 
 
 Surface and Volume Properties
  Accessible surface: 434.18  Positive charged surface: 209.133  Negative charged surface: 225.046  Volume: 209.75
  Hydrophobic surface: 333.816  Hydrophilic surface: 100.364
 
 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:


MMs02705845
PUBCHEM-ZINC00569355