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CHEMDIV-ZINC02483138

 MMsINC code: MMs00880287
Type: Ionized
Formula: C19H15BrNO3-
SMILES:   Brc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(O)ccc1
InChI:   InChI=1/C19H16BrNO3/c20-14-6-4-13(5-7-14)18-10-8-15(9-11-19(23)24)21(18)16-2-1-3-17(22)12-16/h1-8,10,12,22H,9,11H2,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.237 g/mol  logS: -4.99575  SlogP: 3.29487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117621  Sterimol/B1: 3.1531  Sterimol/B2: 3.4219  Sterimol/B3: 3.87945
  Sterimol/B4: 8.22849  Sterimol/L: 16.6732 
 
 Surface and Volume Properties
  Accessible surface: 574.672  Positive charged surface: 259.053  Negative charged surface: 315.618  Volume: 323.75
  Hydrophobic surface: 429.875  Hydrophilic surface: 144.797
 
 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:


MMs00880286
CHEMDIV-ZINC02483138