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IFLAB-ZINC00630526

 MMsINC code: MMs01979460
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=99.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.15726  SlogP: 3.79689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17719  Sterimol/B1: 2.29331  Sterimol/B2: 2.50644  Sterimol/B3: 6.25767
  Sterimol/B4: 9.24976  Sterimol/L: 13.4306 
 
 Surface and Volume Properties
  Accessible surface: 592.703  Positive charged surface: 411.744  Negative charged surface: 180.959  Volume: 331.125
  Hydrophobic surface: 404.423  Hydrophilic surface: 188.28
 
 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.