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IFLAB-ZINC05258456

 MMsINC code: MMs02087538
Type: Neutral
Formula: C13H17BrN2O4
SMILES:   Brc1ccccc1NC(=O)CC(NCCCO)C(O)=O
InChI:   InChI=1/C13H17BrN2O4/c14-9-4-1-2-5-10(9)16-12(18)8-11(13(19)20)15-6-3-7-17/h1-2,4-5,11,15,17H,3,6-8H2,(H,16,18)(H,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=59.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.193 g/mol  logS: -2.32129  SlogP: 1.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736921  Sterimol/B1: 2.29121  Sterimol/B2: 3.49009  Sterimol/B3: 5.63641
  Sterimol/B4: 7.66994  Sterimol/L: 14.3948 
 
 Surface and Volume Properties
  Accessible surface: 557.197  Positive charged surface: 322.585  Negative charged surface: 234.611  Volume: 279.375
  Hydrophobic surface: 386.241  Hydrophilic surface: 170.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.