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CHEMBRIDGE-ZINC04135806

 MMsINC code: MMs00762841
Type: Neutral
Formula: C18H17FN2O3
SMILES:   Fc1ccc(Oc2c[nH]nc2-c2cc(CC)c(OC)cc2O)cc1
InChI:   InChI=1/C18H17FN2O3/c1-3-11-8-14(15(22)9-16(11)23-2)18-17(10-20-21-18)24-13-6-4-12(19)5-7-13/h4-10,22H,3H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.343 g/mol  logS: -4.65791  SlogP: 4.28467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918123  Sterimol/B1: 2.51111  Sterimol/B2: 3.46187  Sterimol/B3: 4.11254
  Sterimol/B4: 8.46909  Sterimol/L: 16.545 
 
 Surface and Volume Properties
  Accessible surface: 578.293  Positive charged surface: 372.801  Negative charged surface: 205.491  Volume: 304.375
  Hydrophobic surface: 433.301  Hydrophilic surface: 144.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.