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ENAMINE-ZINC03563265

 MMsINC code: MMs01509987
Type: Neutral
Formula: C20H19NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O
InChI:   InChI=1/C20H19NO4/c1-13(2)25-15-9-7-14(8-10-15)20(23)24-12-19(22)17-11-21-18-6-4-3-5-16(17)18/h3-11,13,21H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -4.86056  SlogP: 3.9948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109478  Sterimol/B1: 2.18742  Sterimol/B2: 3.82203  Sterimol/B3: 4.33813
  Sterimol/B4: 5.13303  Sterimol/L: 20.8223 
 
 Surface and Volume Properties
  Accessible surface: 620.057  Positive charged surface: 358.116  Negative charged surface: 256.21  Volume: 326.25
  Hydrophobic surface: 459.979  Hydrophilic surface: 160.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.