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CHEMBLOCK-ZINC00705652

 MMsINC code: MMs00506520
Type: Neutral
Formula: C15H11BrN2O5
SMILES:   Brc1cc(C(O)=O)c(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChI:   InChI=1/C15H11BrN2O5/c1-8-10(3-2-4-13(8)18(22)23)14(19)17-12-6-5-9(16)7-11(12)15(20)21/h2-7H,1H3,(H,17,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=118.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.166 g/mol  logS: -5.36536  SlogP: 3.61622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178475  Sterimol/B1: 2.08562  Sterimol/B2: 2.73591  Sterimol/B3: 3.02453
  Sterimol/B4: 6.92243  Sterimol/L: 16.5748 
 
 Surface and Volume Properties
  Accessible surface: 531.767  Positive charged surface: 219.506  Negative charged surface: 312.261  Volume: 284.5
  Hydrophobic surface: 355.648  Hydrophilic surface: 176.119
 
 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


MMs00506521
CHEMBLOCK-ZINC00705652