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CHEMBRIDGE-ZINC00458847

 MMsINC code: MMs00622177
Type: Neutral
Formula: C17H15FN2O3
SMILES:   Fc1ccc(Oc2c(n[nH]c2C)-c2ccc(O)c(C)c2O)cc1
InChI:   InChI=1/C17H15FN2O3/c1-9-14(21)8-7-13(16(9)22)15-17(10(2)19-20-15)23-12-5-3-11(18)4-6-12/h3-8,21-22H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.316 g/mol  logS: -4.04375  SlogP: 4.03614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114882  Sterimol/B1: 3.76542  Sterimol/B2: 4.10901  Sterimol/B3: 5.33344
  Sterimol/B4: 5.43557  Sterimol/L: 12.3876 
 
 Surface and Volume Properties
  Accessible surface: 526.897  Positive charged surface: 315.528  Negative charged surface: 211.369  Volume: 283.875
  Hydrophobic surface: 395.75  Hydrophilic surface: 131.147
 
 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.