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PUBCHEM-ZINC05531815

 MMsINC code: MMs03300101
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NCC(CC(OC)=O)c1ccccc1)C
InChI:   InChI=1/C22H26N2O5/c1-16(24-22(27)29-15-17-9-5-3-6-10-17)21(26)23-14-19(13-20(25)28-2)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.10163  SlogP: 3.0308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570492  Sterimol/B1: 2.17988  Sterimol/B2: 2.93868  Sterimol/B3: 6.47247
  Sterimol/B4: 6.99257  Sterimol/L: 22.5842 
 
 Surface and Volume Properties
  Accessible surface: 730.845  Positive charged surface: 480.139  Negative charged surface: 250.705  Volume: 389.625
  Hydrophobic surface: 589.999  Hydrophilic surface: 140.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.