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IBS-ZINC05209183

 MMsINC code: MMs01931096
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H20N2O5/c1-4-26-20(24)13-5-7-14(8-6-13)27-19-12(2)21-22-18(19)16-10-9-15(25-3)11-17(16)23/h5-11,23H,4H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.70957  SlogP: 4.06832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164635  Sterimol/B1: 2.31218  Sterimol/B2: 5.96336  Sterimol/B3: 6.7956
  Sterimol/B4: 7.91674  Sterimol/L: 15.23 
 
 Surface and Volume Properties
  Accessible surface: 641.229  Positive charged surface: 434.725  Negative charged surface: 206.504  Volume: 344.875
  Hydrophobic surface: 474.007  Hydrophilic surface: 167.222
 
 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.