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AURORAFEINCHEMIE-ZINC06779174

 MMsINC code: MMs00481261
Type: Neutral
Formula: C22H20N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C)CC(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H20N2O4/c1-15(23-21(26)17-9-3-2-4-10-17)22(27)28-14-20(25)24-19-13-7-11-16-8-5-6-12-18(16)19/h2-13,15H,14H2,1H3,(H,23,26)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -6.1407  SlogP: 3.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197179  Sterimol/B1: 2.51444  Sterimol/B2: 2.54585  Sterimol/B3: 4.04006
  Sterimol/B4: 7.51381  Sterimol/L: 21.4797 
 
 Surface and Volume Properties
  Accessible surface: 671.724  Positive charged surface: 371.535  Negative charged surface: 289.284  Volume: 358.375
  Hydrophobic surface: 544.39  Hydrophilic surface: 127.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.