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AURORAFEINCHEMIE-ZINC05354102

 MMsINC code: MMs00474909
Type: Neutral
Formula: C13H17BrN2O3
SMILES:   Brc1cc(NC(=O)NC(CC(C)C)C(O)=O)ccc1
InChI:   InChI=1/C13H17BrN2O3/c1-8(2)6-11(12(17)18)16-13(19)15-10-5-3-4-9(14)7-10/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.194 g/mol  logS: -4.07384  SlogP: 3.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11811  Sterimol/B1: 2.57445  Sterimol/B2: 2.71893  Sterimol/B3: 5.24336
  Sterimol/B4: 6.87339  Sterimol/L: 15.7061 
 
 Surface and Volume Properties
  Accessible surface: 538.99  Positive charged surface: 281.427  Negative charged surface: 257.564  Volume: 274.625
  Hydrophobic surface: 362.641  Hydrophilic surface: 176.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00474910
AURORAFEINCHEMIE-ZINC05354102