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CHEMBRIDGE-ZINC02862089

 MMsINC code: MMs00728611
Type: Neutral
Formula: C17H16BrNO3
SMILES:   Brc1cc(CNc2cc(ccc2)C(O)=O)c(OCC=C)cc1
InChI:   InChI=1/C17H16BrNO3/c1-2-8-22-16-7-6-14(18)9-13(16)11-19-15-5-3-4-12(10-15)17(20)21/h2-7,9-10,19H,1,8,11H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.223 g/mol  logS: -4.55564  SlogP: 4.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118473  Sterimol/B1: 2.45794  Sterimol/B2: 3.90474  Sterimol/B3: 4.92225
  Sterimol/B4: 11.2003  Sterimol/L: 14.9225 
 
 Surface and Volume Properties
  Accessible surface: 598.776  Positive charged surface: 296.084  Negative charged surface: 302.692  Volume: 308.25
  Hydrophobic surface: 424.524  Hydrophilic surface: 174.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00728612
CHEMBRIDGE-ZINC02862089