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IFLAB-ZINC04939730

 MMsINC code: MMs02067313
Type: Neutral
Formula: C14H19BrN2O3
SMILES:   Brc1ccccc1NC(=O)CC(NCCCC)C(O)=O
InChI:   InChI=1/C14H19BrN2O3/c1-2-3-8-16-12(14(19)20)9-13(18)17-11-7-5-4-6-10(11)15/h4-7,12,16H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.221 g/mol  logS: -3.36626  SlogP: 2.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747238  Sterimol/B1: 2.18963  Sterimol/B2: 4.05802  Sterimol/B3: 4.12513
  Sterimol/B4: 9.1729  Sterimol/L: 14.8932 
 
 Surface and Volume Properties
  Accessible surface: 570.117  Positive charged surface: 327.62  Negative charged surface: 242.497  Volume: 289.125
  Hydrophobic surface: 431.217  Hydrophilic surface: 138.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.