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PUBCHEM-ZINC04318142

 MMsINC code: MMs03113425
Type: Neutral
Formula: C22H29NO4
SMILES:   O(CCCC(OCC(=O)NC12CC3CC(C1)CC(C2)C3)=O)c1ccccc1
InChI:   InChI=1/C22H29NO4/c24-20(23-22-12-16-9-17(13-22)11-18(10-16)14-22)15-27-21(25)7-4-8-26-19-5-2-1-3-6-19/h1-3,5-6,16-18H,4,7-15H2,(H,23,24)/t16-,17+,18-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.92617  SlogP: 3.4738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246931  Sterimol/B1: 3.28231  Sterimol/B2: 3.62344  Sterimol/B3: 3.62582
  Sterimol/B4: 5.07063  Sterimol/L: 21.9889 
 
 Surface and Volume Properties
  Accessible surface: 676.273  Positive charged surface: 486.393  Negative charged surface: 189.881  Volume: 367.875
  Hydrophobic surface: 594.982  Hydrophilic surface: 81.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.