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ASINEX-ZINC04976815

 MMsINC code: MMs00420445
Type: Ionized
Formula: C14H9BrNO4-
SMILES:   Brc1cc(ccc1)\C=C(\NC(=O)c1occc1)/C(=O)[O-]
InChI:   InChI=1/C14H10BrNO4/c15-10-4-1-3-9(7-10)8-11(14(18)19)16-13(17)12-5-2-6-20-12/h1-8H,(H,16,17)(H,18,19)/p-1/b11-8+

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Potential Energy
Epot(MMFF94)=56.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.133 g/mol  logS: -4.96853  SlogP: 1.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471629  Sterimol/B1: 2.55838  Sterimol/B2: 3.10348  Sterimol/B3: 4.73629
  Sterimol/B4: 5.66531  Sterimol/L: 16.144 
 
 Surface and Volume Properties
  Accessible surface: 516.582  Positive charged surface: 194.127  Negative charged surface: 322.455  Volume: 262.5
  Hydrophobic surface: 397.799  Hydrophilic surface: 118.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00420444
ASINEX-ZINC04976815