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IFLAB-ZINC04497557

 MMsINC code: MMs02055418
Type: Neutral
Formula: C20H20N2O5
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)c3ccc(OC)cc3)CC1=O)cc2
InChI:   InChI=1/C20H20N2O5/c1-25-16-5-2-13(3-6-16)20(24)21-14-10-19(23)22(12-14)15-4-7-17-18(11-15)27-9-8-26-17/h2-7,11,14H,8-10,12H2,1H3,(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -3.75219  SlogP: 2.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615868  Sterimol/B1: 2.17258  Sterimol/B2: 3.91913  Sterimol/B3: 4.39984
  Sterimol/B4: 9.01535  Sterimol/L: 17.5879 
 
 Surface and Volume Properties
  Accessible surface: 634.397  Positive charged surface: 436.058  Negative charged surface: 198.339  Volume: 340.25
  Hydrophobic surface: 533.012  Hydrophilic surface: 101.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.