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ANALYTICONDISCOVERY-ZINC04222804

 MMsINC code: MMs00031305
Type: Neutral
Formula: C19H26N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NC(=O)C(CC)CC)C1
InChI:   InChI=1/C19H26N2O5/c1-3-12(4-2)18(22)21-14-10-24-17-15(11-25-16(14)17)26-19(23)20-13-8-6-5-7-9-13/h5-9,12,14-17H,3-4,10-11H2,1-2H3,(H,20,23)(H,21,22)/t14-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -3.86066  SlogP: 2.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360976  Sterimol/B1: 2.4585  Sterimol/B2: 3.28742  Sterimol/B3: 3.80216
  Sterimol/B4: 6.31043  Sterimol/L: 20.7051 
 
 Surface and Volume Properties
  Accessible surface: 658.4  Positive charged surface: 462.199  Negative charged surface: 196.202  Volume: 347.125
  Hydrophobic surface: 507.125  Hydrophilic surface: 151.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.