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ENAMINE-ZINC03507628

 MMsINC code: MMs01480763
Type: Neutral
Formula: C21H22N2O5
SMILES:   Oc1ccc(cc1)C(OCC(=O)Nc1ccccc1C(=O)NC1CCCC1)=O
InChI:   InChI=1/C21H22N2O5/c24-16-11-9-14(10-12-16)21(27)28-13-19(25)23-18-8-4-3-7-17(18)20(26)22-15-5-1-2-6-15/h3-4,7-12,15,24H,1-2,5-6,13H2,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.50314  SlogP: 2.8601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272256  Sterimol/B1: 2.63095  Sterimol/B2: 3.40924  Sterimol/B3: 3.64966
  Sterimol/B4: 8.38605  Sterimol/L: 21.1456 
 
 Surface and Volume Properties
  Accessible surface: 677.375  Positive charged surface: 428.092  Negative charged surface: 249.283  Volume: 357.125
  Hydrophobic surface: 529.572  Hydrophilic surface: 147.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.