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IBS-ZINC06265616

 MMsINC code: MMs01957396
Type: Neutral
Formula: C18H17BrN2O3
SMILES:   Brc1ccccc1Oc1c(n[nH]c1C)-c1ccc(OCC)cc1O
InChI:   InChI=1/C18H17BrN2O3/c1-3-23-12-8-9-13(15(22)10-12)17-18(11(2)20-21-17)24-16-7-5-4-6-14(16)19/h4-10,22H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=99.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.249 g/mol  logS: -5.41823  SlogP: 5.04422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101278  Sterimol/B1: 4.57349  Sterimol/B2: 4.65112  Sterimol/B3: 5.55369
  Sterimol/B4: 6.09074  Sterimol/L: 15.0851 
 
 Surface and Volume Properties
  Accessible surface: 589.086  Positive charged surface: 332.942  Negative charged surface: 256.144  Volume: 326.625
  Hydrophobic surface: 463.502  Hydrophilic surface: 125.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.