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IFLAB-ZINC04939816

 MMsINC code: MMs02067392
Type: Neutral
Formula: C14H19BrN2O4
SMILES:   Brc1ccc(NC(=O)CC(NCCCOC)C(O)=O)cc1
InChI:   InChI=1/C14H19BrN2O4/c1-21-8-2-7-16-12(14(19)20)9-13(18)17-11-5-3-10(15)4-6-11/h3-6,12,16H,2,7-9H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.22 g/mol  logS: -2.66647  SlogP: 1.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060261  Sterimol/B1: 3.09096  Sterimol/B2: 3.4213  Sterimol/B3: 3.59668
  Sterimol/B4: 9.57164  Sterimol/L: 16.257 
 
 Surface and Volume Properties
  Accessible surface: 595.822  Positive charged surface: 375.236  Negative charged surface: 220.586  Volume: 298.25
  Hydrophobic surface: 457.988  Hydrophilic surface: 137.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.