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PUBCHEM-ZINC05294764

 MMsINC code: MMs03234309
Type: Neutral
Formula: C22H34N2O5
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(C)C
InChI:   InChI=1/C22H34N2O5/c1-14(2)17(24-21(27)28-13-16-11-9-8-10-12-16)19(25)23-18(15(3)4)20(26)29-22(5,6)7/h8-12,14-15,17-18H,13H2,1-7H3,(H,23,25)(H,24,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.523 g/mol  logS: -4.6317  SlogP: 3.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529324  Sterimol/B1: 2.79803  Sterimol/B2: 2.88781  Sterimol/B3: 4.81678
  Sterimol/B4: 7.79939  Sterimol/L: 21.2396 
 
 Surface and Volume Properties
  Accessible surface: 732.809  Positive charged surface: 471.753  Negative charged surface: 261.056  Volume: 412.5
  Hydrophobic surface: 529.773  Hydrophilic surface: 203.036
 
 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.