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ASINEX-ZINC04976815

 MMsINC code: MMs00420444
Type: Neutral
Formula: C14H10BrNO4
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)/b11-8+

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Potential Energy
Epot(MMFF94)=71.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.141 g/mol  logS: -4.70808  SlogP: 2.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297498  Sterimol/B1: 2.80545  Sterimol/B2: 2.92737  Sterimol/B3: 3.98969
  Sterimol/B4: 5.88924  Sterimol/L: 16.0271 
 
 Surface and Volume Properties
  Accessible surface: 510.612  Positive charged surface: 215.434  Negative charged surface: 295.178  Volume: 259.75
  Hydrophobic surface: 398.191  Hydrophilic surface: 112.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00420445
ASINEX-ZINC04976815