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IFLAB-ZINC05258450

 MMsINC code: MMs02087534
Type: Neutral
Formula: C13H17BrN2O3
SMILES:   Brc1ccccc1NC(=O)CC(NCCC)C(O)=O
InChI:   InChI=1/C13H17BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h3-6,11,15H,2,7-8H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.194 g/mol  logS: -2.85104  SlogP: 2.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817171  Sterimol/B1: 2.31037  Sterimol/B2: 3.51536  Sterimol/B3: 4.28798
  Sterimol/B4: 8.35281  Sterimol/L: 13.9632 
 
 Surface and Volume Properties
  Accessible surface: 543.324  Positive charged surface: 307.889  Negative charged surface: 235.434  Volume: 273.375
  Hydrophobic surface: 398.469  Hydrophilic surface: 144.855
 
 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.