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AURORAFEINCHEMIE-ZINC05451008

 MMsINC code: MMs00475458
Type: Neutral
Formula: C24H30N2O5
SMILES:   O1CCC(CC1)(CNC(=O)NC(Cc1ccccc1)C(OC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H30N2O5/c1-29-20-10-8-19(9-11-20)24(12-14-31-15-13-24)17-25-23(28)26-21(22(27)30-2)16-18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3,(H2,25,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.16576  SlogP: 2.82687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266018  Sterimol/B1: 2.20862  Sterimol/B2: 2.96713  Sterimol/B3: 7.50072
  Sterimol/B4: 9.30753  Sterimol/L: 14.5564 
 
 Surface and Volume Properties
  Accessible surface: 732.282  Positive charged surface: 524.084  Negative charged surface: 208.198  Volume: 418.625
  Hydrophobic surface: 642.78  Hydrophilic surface: 89.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.