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CHEMBRIDGE-ZINC00458469

 MMsINC code: MMs00621998
Type: Neutral
Formula: C13H13BrN2O4
SMILES:   Brc1cc(ccc1O)C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C13H13BrN2O4/c1-6-10(12(18)20-2)11(16-13(19)15-6)7-3-4-9(17)8(14)5-7/h3-5,11,17H,1-2H3,(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)=38.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.161 g/mol  logS: -3.246  SlogP: 2.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210496  Sterimol/B1: 3.48722  Sterimol/B2: 4.78756  Sterimol/B3: 4.82724
  Sterimol/B4: 5.89381  Sterimol/L: 11.8405 
 
 Surface and Volume Properties
  Accessible surface: 494.248  Positive charged surface: 282.274  Negative charged surface: 211.974  Volume: 262.25
  Hydrophobic surface: 334.841  Hydrophilic surface: 159.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.