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ENAMINE-ZINC03379244

 MMsINC code: MMs01405827
Type: Neutral
Formula: C22H20N2O5
SMILES:   o1cccc1C(=O)Nc1ccccc1C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H20N2O5/c1-15(16-8-3-2-4-9-16)23-20(25)14-29-22(27)17-10-5-6-11-18(17)24-21(26)19-12-7-13-28-19/h2-13,15H,14H2,1H3,(H,23,25)(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -5.75585  SlogP: 3.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317567  Sterimol/B1: 2.255  Sterimol/B2: 5.15953  Sterimol/B3: 5.24591
  Sterimol/B4: 7.72208  Sterimol/L: 18.5878 
 
 Surface and Volume Properties
  Accessible surface: 698.233  Positive charged surface: 388.737  Negative charged surface: 309.496  Volume: 369.375
  Hydrophobic surface: 568.049  Hydrophilic surface: 130.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.