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CHEMBRIDGE-ZINC00458470

 MMsINC code: MMs00621999
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6124 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: 0.195313  Sterimol/B1: 3.56224  Sterimol/B2: 4.71022  Sterimol/B3: 5.28294
  Sterimol/B4: 5.70901  Sterimol/L: 12.4895 
 
 Surface and Volume Properties
  Accessible surface: 493.605  Positive charged surface: 279.738  Negative charged surface: 213.867  Volume: 263.125
  Hydrophobic surface: 334.14  Hydrophilic surface: 159.465
 
 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.