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CHEMBRIDGE-ZINC04834118

 MMsINC code: MMs00796109
Type: Ionized
Formula: C17H14BrN2O5-
SMILES:   Brc1oc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C17H15BrN2O5/c1-10(17(23)24)19-15(21)12(9-11-5-3-2-4-6-11)20-16(22)13-7-8-14(18)25-13/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1/b12-9+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.212 g/mol  logS: -5.77957  SlogP: 1.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084656  Sterimol/B1: 2.37966  Sterimol/B2: 3.09509  Sterimol/B3: 4.62885
  Sterimol/B4: 8.88187  Sterimol/L: 15.9879 
 
 Surface and Volume Properties
  Accessible surface: 605.043  Positive charged surface: 274.668  Negative charged surface: 330.375  Volume: 328.25
  Hydrophobic surface: 448.924  Hydrophilic surface: 156.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00796108
CHEMBRIDGE-ZINC04834118