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MAYBRIDGE-ZINC02548389

 MMsINC code: MMs02159630
Type: Neutral
Formula: C13H12O4
SMILES:   o1c(cc(C(O)=O)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C13H12O4/c1-8-11(13(14)15)7-12(17-8)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.235 g/mol  logS: -3.71188  SlogP: 2.96182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813072  Sterimol/B1: 2.37764  Sterimol/B2: 2.45964  Sterimol/B3: 2.51221
  Sterimol/B4: 6.32479  Sterimol/L: 15.0423 
 
 Surface and Volume Properties
  Accessible surface: 455.135  Positive charged surface: 280.397  Negative charged surface: 174.737  Volume: 218.375
  Hydrophobic surface: 346.727  Hydrophilic surface: 108.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02159631
MAYBRIDGE-ZINC02548389