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PUBCHEM-ZINC05344554

 MMsINC code: MMs03245272
Type: Neutral
Formula: C11H9NO4
SMILES:   OC(=O)c1c2[nH]cc(c2ccc1)CC(O)=O
InChI:   InChI=1/C11H9NO4/c13-9(14)4-6-5-12-10-7(6)2-1-3-8(10)11(15)16/h1-3,5,12H,4H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -1.67505  SlogP: 1.49317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571743  Sterimol/B1: 2.55991  Sterimol/B2: 2.60917  Sterimol/B3: 3.60767
  Sterimol/B4: 6.51606  Sterimol/L: 13.1595 
 
 Surface and Volume Properties
  Accessible surface: 400.485  Positive charged surface: 227.995  Negative charged surface: 168.304  Volume: 191.625
  Hydrophobic surface: 182.166  Hydrophilic surface: 218.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03245273
PUBCHEM-ZINC05344554