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SIAL-ZINC00643952

 MMsINC code: MMs03913662
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1CCOc2cc(C)c(cc12)-c1c([nH]nc1C)-c1ccc(O)c(C)c1O
InChI:   InChI=1/C20H20N2O4/c1-10-8-16-17(26-7-6-25-16)9-14(10)18-12(3)21-22-19(18)13-4-5-15(23)11(2)20(13)24/h4-5,8-9,23-24H,6-7H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.11596  SlogP: 3.85136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282585  Sterimol/B1: 2.27701  Sterimol/B2: 4.10346  Sterimol/B3: 6.28293
  Sterimol/B4: 7.36472  Sterimol/L: 12.7629 
 
 Surface and Volume Properties
  Accessible surface: 575.958  Positive charged surface: 406.489  Negative charged surface: 169.469  Volume: 331.625
  Hydrophobic surface: 433.543  Hydrophilic surface: 142.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.