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PUBCHEM-ZINC00253299

 MMsINC code: MMs02645855
Type: Neutral
Formula: C14H11FN2O4
SMILES:   Fc1ccccc1\C=N\NC(=O)c1cc(O)c(O)c(O)c1
InChI:   InChI=1/C14H11FN2O4/c15-10-4-2-1-3-8(10)7-16-17-14(21)9-5-11(18)13(20)12(19)6-9/h1-7,18-20H,(H,17,21)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.25 g/mol  logS: -2.74728  SlogP: 1.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00274447  Sterimol/B1: 2.12852  Sterimol/B2: 2.35459  Sterimol/B3: 3.40438
  Sterimol/B4: 4.90365  Sterimol/L: 17.0518 
 
 Surface and Volume Properties
  Accessible surface: 516.735  Positive charged surface: 294.247  Negative charged surface: 222.488  Volume: 249.625
  Hydrophobic surface: 299.431  Hydrophilic surface: 217.304
 
 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: no related molecules available.