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CHEMBLOCK-ZINC00226482

 MMsINC code: MMs00503204
Type: Neutral
Formula: C16H15NO4
SMILES:   Oc1ccc(cc1\C=N\c1cc(ccc1O)CC)C(O)=O
InChI:   InChI=1/C16H15NO4/c1-2-10-3-5-15(19)13(7-10)17-9-12-8-11(16(20)21)4-6-14(12)18/h3-9,18-19H,2H2,1H3,(H,20,21)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -3.54426  SlogP: 3.10897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308439  Sterimol/B1: 2.37722  Sterimol/B2: 2.6329  Sterimol/B3: 3.4374
  Sterimol/B4: 7.69694  Sterimol/L: 15.1536 
 
 Surface and Volume Properties
  Accessible surface: 532.765  Positive charged surface: 332.752  Negative charged surface: 200.013  Volume: 270.125
  Hydrophobic surface: 320.954  Hydrophilic surface: 211.811
 
 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


MMs00503205
CHEMBLOCK-ZINC00226482