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AURORAFEINCHEMIE-ZINC06049849

 MMsINC code: MMs00476711
Type: Neutral
Formula: C22H34N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C(C)C)C(=O)NC1CCCCCC1
InChI:   InChI=1/C22H34N2O5/c1-14(2)19(22(26)23-16-10-8-6-7-9-11-16)24-21(25)15-12-17(27-3)20(29-5)18(13-15)28-4/h12-14,16,19H,6-11H2,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.523 g/mol  logS: -4.57183  SlogP: 3.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790218  Sterimol/B1: 2.30749  Sterimol/B2: 3.75242  Sterimol/B3: 4.90509
  Sterimol/B4: 9.08271  Sterimol/L: 18.7474 
 
 Surface and Volume Properties
  Accessible surface: 715.409  Positive charged surface: 569.304  Negative charged surface: 146.105  Volume: 406.25
  Hydrophobic surface: 608.13  Hydrophilic surface: 107.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.