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ENAMINE-ZINC04506193

MMsINC code: MMs01544019

Type: Neutral
Formula: C20H19NO5
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1cc(N(C)C)ccc1
InChI:   InChI=1/C20H19NO5/c1-21(2)15-6-4-5-13(9-15)20(23)25-12-14-10-19(22)26-18-11-16(24-3)7-8-17(14)18/h4-11H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -4.93445  SlogP: 2.9206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531527  Sterimol/B1: 2.38884  Sterimol/B2: 2.51395  Sterimol/B3: 4.01143
  Sterimol/B4: 6.36944  Sterimol/L: 20.147 
 
 Surface and Volume Properties
  Accessible surface: 618.505  Positive charged surface: 409.737  Negative charged surface: 208.767  Volume: 333.375
  Hydrophobic surface: 500.218  Hydrophilic surface: 118.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.