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ENAMINE-ZINC05216016

 MMsINC code: MMs01600176
Type: Neutral
Formula: C16H12BrNO6
SMILES:   Brc1cc2OCOc2cc1COC(=O)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C16H12BrNO6/c1-9-11(3-2-4-13(9)18(20)21)16(19)22-7-10-5-14-15(6-12(10)17)24-8-23-14/h2-6H,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.177 g/mol  logS: -5.5307  SlogP: 4.01782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00882195  Sterimol/B1: 2.25679  Sterimol/B2: 2.65358  Sterimol/B3: 4.2569
  Sterimol/B4: 6.66226  Sterimol/L: 16.5844 
 
 Surface and Volume Properties
  Accessible surface: 556.276  Positive charged surface: 256.458  Negative charged surface: 299.818  Volume: 297.875
  Hydrophobic surface: 400.123  Hydrophilic surface: 156.153
 
 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.