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CHEMBLOCK-ZINC04291022

 MMsINC code: MMs00547115
Type: Neutral
Formula: C15H10BrNO5
SMILES:   Brc1cc(ccc1)C(=O)c1cc2OCCOc2cc1[N+](=O)[O-]
InChI:   InChI=1/C15H10BrNO5/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(22-5-4-21-13)8-12(11)17(19)20/h1-3,6-8H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.151 g/mol  logS: -5.58791  SlogP: 3.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138576  Sterimol/B1: 2.75794  Sterimol/B2: 4.30269  Sterimol/B3: 5.75909
  Sterimol/B4: 6.1089  Sterimol/L: 14.3956 
 
 Surface and Volume Properties
  Accessible surface: 514.263  Positive charged surface: 232.419  Negative charged surface: 281.844  Volume: 273.5
  Hydrophobic surface: 401.301  Hydrophilic surface: 112.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.