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SIAL-ZINC00636559

 MMsINC code: MMs03913418
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]nc(c1)-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C20H20N2O4/c1-3-12-8-14(17(23)11-19(12)24-2)16-10-15(21-22-16)13-4-5-18-20(9-13)26-7-6-25-18/h4-5,8-11,23H,3,6-7H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.225  SlogP: 3.79147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132562  Sterimol/B1: 2.06203  Sterimol/B2: 2.23013  Sterimol/B3: 3.69604
  Sterimol/B4: 6.57549  Sterimol/L: 19.2286 
 
 Surface and Volume Properties
  Accessible surface: 612.481  Positive charged surface: 435.083  Negative charged surface: 177.398  Volume: 333.75
  Hydrophobic surface: 471.29  Hydrophilic surface: 141.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.