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IFLAB-ZINC04039328

 MMsINC code: MMs02009390
Type: Neutral
Formula: C14H12N2O4
SMILES:   Oc1cc(O)ccc1\C=N\Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H12N2O4/c17-12-6-3-10(13(18)7-12)8-15-16-11-4-1-9(2-5-11)14(19)20/h1-8,16-18H,(H,19,20)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -2.25241  SlogP: 2.242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00275711  Sterimol/B1: 2.097  Sterimol/B2: 2.23432  Sterimol/B3: 3.17358
  Sterimol/B4: 5.24606  Sterimol/L: 16.5829 
 
 Surface and Volume Properties
  Accessible surface: 495.928  Positive charged surface: 293.559  Negative charged surface: 202.369  Volume: 246
  Hydrophobic surface: 277.285  Hydrophilic surface: 218.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02009391
IFLAB-ZINC04039328