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ASINEX-ZINC00308046

 MMsINC code: MMs00115370
Type: Neutral
Formula: C18H17FN2O3
SMILES:   Fc1ccc(Oc2c(n[nH]c2C)-c2cc(CC)c(O)cc2O)cc1
InChI:   InChI=1/C18H17FN2O3/c1-3-11-8-14(16(23)9-15(11)22)17-18(10(2)20-21-17)24-13-6-4-12(19)5-7-13/h4-9,22-23H,3H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.343 g/mol  logS: -4.55897  SlogP: 4.29009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259104  Sterimol/B1: 2.27641  Sterimol/B2: 5.22799  Sterimol/B3: 5.92829
  Sterimol/B4: 6.31379  Sterimol/L: 12.8391 
 
 Surface and Volume Properties
  Accessible surface: 556.424  Positive charged surface: 336.608  Negative charged surface: 219.816  Volume: 302.875
  Hydrophobic surface: 400.197  Hydrophilic surface: 156.227
 
 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.