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ENAMINE-ZINC03483627

 MMsINC code: MMs01467433
Type: Neutral
Formula: C21H24N2O5
SMILES:   o1cccc1C(=O)Nc1ccccc1C(OCC(=O)NC1CCC(CC1)C)=O
InChI:   InChI=1/C21H24N2O5/c1-14-8-10-15(11-9-14)22-19(24)13-28-21(26)16-5-2-3-6-17(16)23-20(25)18-7-4-12-27-18/h2-7,12,14-15H,8-11,13H2,1H3,(H,22,24)(H,23,25)/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -5.6471  SlogP: 3.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209465  Sterimol/B1: 3.18278  Sterimol/B2: 3.31547  Sterimol/B3: 5.90795
  Sterimol/B4: 6.64057  Sterimol/L: 20.4899 
 
 Surface and Volume Properties
  Accessible surface: 688.844  Positive charged surface: 444.181  Negative charged surface: 244.663  Volume: 364.75
  Hydrophobic surface: 550.55  Hydrophilic surface: 138.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.