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AURORAFEINCHEMIE-ZINC02636892

 MMsINC code: MMs00455269
Type: Neutral
Formula: C18H21BrN2O4
SMILES:   Brc1ccccc1C(=O)NC(C(C)C)C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C18H21BrN2O4/c1-10(2)16(20-17(22)13-7-5-6-8-15(13)19)18(23)24-9-14-11(3)21-25-12(14)4/h5-8,10,16H,9H2,1-4H3,(H,20,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.28 g/mol  logS: -4.80135  SlogP: 3.81814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108002  Sterimol/B1: 2.36113  Sterimol/B2: 4.18731  Sterimol/B3: 5.40475
  Sterimol/B4: 6.75953  Sterimol/L: 17.2895 
 
 Surface and Volume Properties
  Accessible surface: 622.12  Positive charged surface: 325.396  Negative charged surface: 296.725  Volume: 347
  Hydrophobic surface: 519.963  Hydrophilic surface: 102.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.