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APOLLO-ZINC00053704

 MMsINC code: MMs00042205
Type: Neutral
Formula: C12H9NO4
SMILES:   OC(=O)c1c(c2c(nc1C)cccc2)C(O)=O
InChI:   InChI=1/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.207 g/mol  logS: -2.22561  SlogP: 1.93962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489039  Sterimol/B1: 2.44062  Sterimol/B2: 2.68522  Sterimol/B3: 3.09851
  Sterimol/B4: 7.66699  Sterimol/L: 11.6314 
 
 Surface and Volume Properties
  Accessible surface: 415.716  Positive charged surface: 218.001  Negative charged surface: 192.397  Volume: 200.75
  Hydrophobic surface: 237.73  Hydrophilic surface: 177.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00042206
APOLLO-ZINC00053704