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ENAMINE-ZINC03289494

MMsINC code: MMs01352443

Type: Neutral
Formula: C21H19NO4
SMILES:   Oc1ccc(cc1)C(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C21H19NO4/c1-2-22(19-9-5-7-15-6-3-4-8-18(15)19)20(24)14-26-21(25)16-10-12-17(23)13-11-16/h3-13,23H,2,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.386 g/mol  logS: -5.50019  SlogP: 3.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109495  Sterimol/B1: 2.55874  Sterimol/B2: 3.95919  Sterimol/B3: 6.02339
  Sterimol/B4: 7.12982  Sterimol/L: 17.3606 
 
 Surface and Volume Properties
  Accessible surface: 610.873  Positive charged surface: 342.431  Negative charged surface: 259.881  Volume: 337.5
  Hydrophobic surface: 477.122  Hydrophilic surface: 133.751
 
 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.