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IFLAB-ZINC05258463

 MMsINC code: MMs02087543
Type: Neutral
Formula: C13H15BrN2O3
SMILES:   Brc1ccccc1NC(=O)CC(NCC=C)C(O)=O
InChI:   InChI=1/C13H15BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h2-6,11,15H,1,7-8H2,(H,16,17)(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=59.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.178 g/mol  logS: -2.81829  SlogP: 2.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874879  Sterimol/B1: 2.31143  Sterimol/B2: 3.89555  Sterimol/B3: 3.9845
  Sterimol/B4: 8.4996  Sterimol/L: 13.3012 
 
 Surface and Volume Properties
  Accessible surface: 530.508  Positive charged surface: 273.618  Negative charged surface: 256.889  Volume: 267.375
  Hydrophobic surface: 355.881  Hydrophilic surface: 174.627
 
 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.