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IBS-ZINC02362566

 MMsINC code: MMs01843660
Type: Neutral
Formula: C18H17BrN2O3
SMILES:   Brc1cc(ccc1OC)-c1oc2c(n1)cc(NC(=O)CCC)cc2
InChI:   InChI=1/C18H17BrN2O3/c1-3-4-17(22)20-12-6-8-16-14(10-12)21-18(24-16)11-5-7-15(23-2)13(19)9-11/h5-10H,3-4H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.249 g/mol  logS: -6.76776  SlogP: 5.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890749  Sterimol/B1: 2.8029  Sterimol/B2: 2.90525  Sterimol/B3: 4.22989
  Sterimol/B4: 7.17525  Sterimol/L: 20.4626 
 
 Surface and Volume Properties
  Accessible surface: 624.38  Positive charged surface: 376.219  Negative charged surface: 248.161  Volume: 325.875
  Hydrophobic surface: 518.692  Hydrophilic surface: 105.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.