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PUBCHEM-ZINC05524314

 MMsINC code: MMs03297094
Type: Neutral
Formula: C22H39NO5
SMILES:   O1C(CC(OC(=O)C(NC=O)C(C)C)CCCCC)C(CCCCCC)C1=O
InChI:   InChI=1/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24)/t17-,18-,19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.556 g/mol  logS: -6.29152  SlogP: 4.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456408  Sterimol/B1: 3.018  Sterimol/B2: 4.17858  Sterimol/B3: 5.72642
  Sterimol/B4: 6.84613  Sterimol/L: 20.8426 
 
 Surface and Volume Properties
  Accessible surface: 747.687  Positive charged surface: 540.426  Negative charged surface: 187.002  Volume: 418
  Hydrophobic surface: 538.894  Hydrophilic surface: 208.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.