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IBS-ZINC06719600

 MMsINC code: MMs01966735
Type: Neutral
Formula: C17H14BrNO3
SMILES:   Brc1ccc(cc1)-c1c(onc1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C17H14BrNO3/c1-10-16(11-3-5-12(18)6-4-11)17(22-19-10)14-8-7-13(21-2)9-15(14)20/h3-9,20H,1-2H3

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Potential Energy
Epot(MMFF94)=108.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.207 g/mol  logS: -5.945  SlogP: 4.79372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704539  Sterimol/B1: 3.40264  Sterimol/B2: 3.43424  Sterimol/B3: 3.85522
  Sterimol/B4: 8.89553  Sterimol/L: 13.8948 
 
 Surface and Volume Properties
  Accessible surface: 545.614  Positive charged surface: 293.22  Negative charged surface: 252.394  Volume: 295.625
  Hydrophobic surface: 466.598  Hydrophilic surface: 79.016
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.