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AURORAFEINCHEMIE-ZINC02147576

 MMsINC code: MMs00451588
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1C(N2C(CCC2=O)C(=O)NCc2ccccc2OC)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O5/c1-27-17-9-5-2-6-13(17)12-22-19(25)16-10-11-18(24)23(16)20-14-7-3-4-8-15(14)21(26)28-20/h2-9,16,20H,10-12H2,1H3,(H,22,25)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.0597  SlogP: 2.5335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144915  Sterimol/B1: 2.34512  Sterimol/B2: 4.70375  Sterimol/B3: 5.15659
  Sterimol/B4: 6.97409  Sterimol/L: 17.0872 
 
 Surface and Volume Properties
  Accessible surface: 627.58  Positive charged surface: 400.632  Negative charged surface: 226.949  Volume: 352.875
  Hydrophobic surface: 507.885  Hydrophilic surface: 119.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.