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PUBCHEM-ZINC00668027

 MMsINC code: MMs02723886
Type: Neutral
Formula: C18H20BrNO4
SMILES:   Brc1cc(OC)c(OC)cc1C(NC(=O)c1ccc(OC)cc1)C
InChI:   InChI=1/C18H20BrNO4/c1-11(14-9-16(23-3)17(24-4)10-15(14)19)20-18(21)12-5-7-13(22-2)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.265 g/mol  logS: -4.86765  SlogP: 4.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543314  Sterimol/B1: 2.23862  Sterimol/B2: 2.81483  Sterimol/B3: 5.20389
  Sterimol/B4: 8.09772  Sterimol/L: 17.4454 
 
 Surface and Volume Properties
  Accessible surface: 610.735  Positive charged surface: 385.544  Negative charged surface: 225.191  Volume: 336
  Hydrophobic surface: 532.951  Hydrophilic surface: 77.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.