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IBS-ZINC05185511

 MMsINC code: MMs01928269
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(OCC)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H20N2O5/c1-3-25-15-9-10-16(17(23)11-15)19-18(12-21-22-19)27-14-7-5-13(6-8-14)20(24)26-4-2/h5-12,23H,3-4H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.72339  SlogP: 4.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371976  Sterimol/B1: 2.54207  Sterimol/B2: 3.73998  Sterimol/B3: 3.98802
  Sterimol/B4: 9.3833  Sterimol/L: 20.2769 
 
 Surface and Volume Properties
  Accessible surface: 663.069  Positive charged surface: 439.354  Negative charged surface: 223.715  Volume: 346.625
  Hydrophobic surface: 452.615  Hydrophilic surface: 210.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.