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ASINEX-ZINC00055185

 MMsINC code: MMs00066283
Type: Neutral
Formula: C15H8BrNO4
SMILES:   Brc1cc2c(cc1)C(=O)N(c1ccccc1C(O)=O)C2=O
InChI:   InChI=1/C15H8BrNO4/c16-8-5-6-9-11(7-8)14(19)17(13(9)18)12-4-2-1-3-10(12)15(20)21/h1-7H,(H,20,21)

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Potential Energy
Epot(MMFF94)=75.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.136 g/mol  logS: -4.81838  SlogP: 2.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11921  Sterimol/B1: 3.59978  Sterimol/B2: 3.93656  Sterimol/B3: 4.05912
  Sterimol/B4: 5.95738  Sterimol/L: 15.1158 
 
 Surface and Volume Properties
  Accessible surface: 502.599  Positive charged surface: 201.739  Negative charged surface: 300.86  Volume: 260.875
  Hydrophobic surface: 358.917  Hydrophilic surface: 143.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00066284
ASINEX-ZINC00055185