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KEYORGANICS-ZINC01385066

 MMsINC code: MMs02095684
Type: Neutral
Formula: C21H19BrN2O3
SMILES:   Brc1cc(ccc1)C(Oc1ccccc1C(=O)c1cn(nc1)C(C)(C)C)=O
InChI:   InChI=1/C21H19BrN2O3/c1-21(2,3)24-13-15(12-23-24)19(25)17-9-4-5-10-18(17)27-20(26)14-7-6-8-16(22)11-14/h4-13H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.298 g/mol  logS: -5.97382  SlogP: 5.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139682  Sterimol/B1: 3.26378  Sterimol/B2: 5.46458  Sterimol/B3: 5.53795
  Sterimol/B4: 8.55654  Sterimol/L: 13.7365 
 
 Surface and Volume Properties
  Accessible surface: 645.127  Positive charged surface: 321.382  Negative charged surface: 323.745  Volume: 374
  Hydrophobic surface: 525.36  Hydrophilic surface: 119.767
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.