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NCID-ZINC01713297

 MMsINC code: MMs02339842
Type: Neutral
Formula: C15H11NO5
SMILES:   Oc1ccccc1\C=N\c1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C15H11NO5/c17-13-4-2-1-3-9(13)8-16-12-6-10(14(18)19)5-11(7-12)15(20)21/h1-8,17H,(H,18,19)(H,20,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.255 g/mol  logS: -2.88647  SlogP: 2.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411291  Sterimol/B1: 2.20022  Sterimol/B2: 4.16266  Sterimol/B3: 5.0455
  Sterimol/B4: 6.3038  Sterimol/L: 14.9867 
 
 Surface and Volume Properties
  Accessible surface: 511.855  Positive charged surface: 292.397  Negative charged surface: 219.459  Volume: 251.875
  Hydrophobic surface: 266.83  Hydrophilic surface: 245.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02339843
NCID-ZINC01713297