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APOLLO-ZINC02025120

 MMsINC code: MMs00050135
Type: Ionized
Formula: C9H7BrNO3-
SMILES:   Brc1c(C(=O)C(=O)[O-])c(N)ccc1C
InChI:   InChI=1/C9H8BrNO3/c1-4-2-3-5(11)6(7(4)10)8(12)9(13)14/h2-3H,11H2,1H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=74.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.063 g/mol  logS: -2.91782  SlogP: 0.27232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698693  Sterimol/B1: 2.85937  Sterimol/B2: 3.57887  Sterimol/B3: 4.00053
  Sterimol/B4: 5.35472  Sterimol/L: 10.5355 
 
 Surface and Volume Properties
  Accessible surface: 376.952  Positive charged surface: 154.455  Negative charged surface: 222.497  Volume: 188.125
  Hydrophobic surface: 217.354  Hydrophilic surface: 159.598
 
 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:


MMs00050134
APOLLO-ZINC02025120