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IFLAB-ZINC05258444

 MMsINC code: MMs02087530
Type: Neutral
Formula: C15H19BrN2O3
SMILES:   Brc1ccccc1NC(=O)CC(N1CCCCC1)C(O)=O
InChI:   InChI=1/C15H19BrN2O3/c16-11-6-2-3-7-12(11)17-14(19)10-13(15(20)21)18-8-4-1-5-9-18/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,19)(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.232 g/mol  logS: -3.20716  SlogP: 2.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145827  Sterimol/B1: 2.49352  Sterimol/B2: 3.84659  Sterimol/B3: 6.27561
  Sterimol/B4: 6.51847  Sterimol/L: 13.8665 
 
 Surface and Volume Properties
  Accessible surface: 543.894  Positive charged surface: 322.609  Negative charged surface: 221.285  Volume: 294.625
  Hydrophobic surface: 450.016  Hydrophilic surface: 93.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.