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IBS-ZINC05209610

 MMsINC code: MMs01931248
Type: Neutral
Formula: C19H18N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(O)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H18N2O5/c1-3-25-19(24)12-4-7-14(8-5-12)26-18-11(2)20-21-17(18)15-9-6-13(22)10-16(15)23/h4-10,22-23H,3H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.29724  SlogP: 3.76532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161578  Sterimol/B1: 2.05013  Sterimol/B2: 5.73503  Sterimol/B3: 6.77752
  Sterimol/B4: 7.11849  Sterimol/L: 15.4762 
 
 Surface and Volume Properties
  Accessible surface: 614.855  Positive charged surface: 395.646  Negative charged surface: 219.209  Volume: 325.875
  Hydrophobic surface: 405.568  Hydrophilic surface: 209.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.