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IBS-ZINC04899292

 MMsINC code: MMs01906518
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)COc1cc(cc(c1)C)C)/N
InChI:   InChI=1/C17H17BrN2O3/c1-11-7-12(2)9-15(8-11)22-10-16(21)23-20-17(19)13-3-5-14(18)6-4-13/h3-9H,10H2,1-2H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=106.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -6.04328  SlogP: 3.30844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445992  Sterimol/B1: 2.08037  Sterimol/B2: 2.51239  Sterimol/B3: 2.51564
  Sterimol/B4: 7.22039  Sterimol/L: 20.3587 
 
 Surface and Volume Properties
  Accessible surface: 629.034  Positive charged surface: 327.074  Negative charged surface: 301.96  Volume: 320
  Hydrophobic surface: 513.002  Hydrophilic surface: 116.032
 
 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.