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ENAMINE-ZINC03365390

MMsINC code: MMs01398193

Type: Neutral
Formula: C22H21NO4
SMILES:   O(C)c1ccc(cc1)CNC(=O)COC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H21NO4/c1-26-19-11-9-16(10-12-19)14-23-21(24)15-27-22(25)13-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-15H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -5.69681  SlogP: 3.51687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436178  Sterimol/B1: 2.50816  Sterimol/B2: 3.52642  Sterimol/B3: 5.04288
  Sterimol/B4: 6.21322  Sterimol/L: 20.4521 
 
 Surface and Volume Properties
  Accessible surface: 679.39  Positive charged surface: 425.232  Negative charged surface: 245.398  Volume: 353.125
  Hydrophobic surface: 580.508  Hydrophilic surface: 98.882
 
 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.