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CHEMBLOCK-ZINC04580854

 MMsINC code: MMs00559332
Type: Ionized
Formula: C19H19BrNO4-
SMILES:   Brc1cc(ccc1)C(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1
InChI:   InChI=1/C19H20BrNO4/c1-12(2)25-16-8-6-13(7-9-16)17(11-18(22)23)21-19(24)14-4-3-5-15(20)10-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.268 g/mol  logS: -5.23231  SlogP: 2.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966715  Sterimol/B1: 3.02929  Sterimol/B2: 4.84499  Sterimol/B3: 5.5448
  Sterimol/B4: 7.55863  Sterimol/L: 16.5801 
 
 Surface and Volume Properties
  Accessible surface: 646.043  Positive charged surface: 312.344  Negative charged surface: 333.699  Volume: 350.125
  Hydrophobic surface: 485.436  Hydrophilic surface: 160.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00559331
CHEMBLOCK-ZINC04580854