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CHEMBRIDGE-ZINC00042277

 MMsINC code: MMs00584489
Type: Neutral
Formula: C16H13FN2O3
SMILES:   Fc1ccc(Oc2c(n[nH]c2C)-c2ccc(O)cc2O)cc1
InChI:   InChI=1/C16H13FN2O3/c1-9-16(22-12-5-2-10(17)3-6-12)15(19-18-9)13-7-4-11(20)8-14(13)21/h2-8,20-21H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.289 g/mol  logS: -3.88328  SlogP: 3.72772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142534  Sterimol/B1: 2.87981  Sterimol/B2: 2.99691  Sterimol/B3: 4.87162
  Sterimol/B4: 7.99418  Sterimol/L: 11.6076 
 
 Surface and Volume Properties
  Accessible surface: 509.323  Positive charged surface: 295.305  Negative charged surface: 214.017  Volume: 266.25
  Hydrophobic surface: 359.846  Hydrophilic surface: 149.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.