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NCID-ZINC01716401

 MMsINC code: MMs02342021
Type: Ionized
Formula: C16H9BrNO6-
SMILES:   Brc1cc2OCOc2cc1/C(=C\c1ccccc1[N+](=O)[O-])/C(=O)[O-]
InChI:   InChI=1/C16H10BrNO6/c17-12-7-15-14(23-8-24-15)6-10(12)11(16(19)20)5-9-3-1-2-4-13(9)18(21)22/h1-7H,8H2,(H,19,20)/p-1/b11-5+

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Potential Energy
Epot(MMFF94)=81.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.153 g/mol  logS: -5.73376  SlogP: 2.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178158  Sterimol/B1: 2.25328  Sterimol/B2: 2.82705  Sterimol/B3: 6.03188
  Sterimol/B4: 8.13412  Sterimol/L: 13.5632 
 
 Surface and Volume Properties
  Accessible surface: 515.945  Positive charged surface: 220.293  Negative charged surface: 295.653  Volume: 291.875
  Hydrophobic surface: 317.272  Hydrophilic surface: 198.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02342020
NCID-ZINC01716401