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IBS-ZINC04283147

 MMsINC code: MMs01882849
Type: Neutral
Formula: C22H32N2O5
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H32N2O5/c1-15(2)17(18(25)26)23-19(27)22(16-9-7-6-8-10-16)11-13-24(14-12-22)20(28)29-21(3,4)5/h6-10,15,17H,11-14H2,1-5H3,(H,23,27)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.507 g/mol  logS: -3.7456  SlogP: 3.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117352  Sterimol/B1: 2.12629  Sterimol/B2: 3.75244  Sterimol/B3: 4.04645
  Sterimol/B4: 10.4584  Sterimol/L: 16.2323 
 
 Surface and Volume Properties
  Accessible surface: 668.103  Positive charged surface: 461.215  Negative charged surface: 206.888  Volume: 398
  Hydrophobic surface: 482.721  Hydrophilic surface: 185.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01882850
IBS-ZINC04283147