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PUBCHEM-ZINC02071049

 MMsINC code: MMs02869357
Type: Neutral
Formula: C18H18BrNO2
SMILES:   Brc1ccc(cc1)C(=O)C/C(/Nc1ccc(OC)cc1)=C\C
InChI:   InChI=1/C18H18BrNO2/c1-3-15(20-16-8-10-17(22-2)11-9-16)12-18(21)13-4-6-14(19)7-5-13/h3-11,20H,12H2,1-2H3/b15-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.251 g/mol  logS: -4.88201  SlogP: 5.0464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151369  Sterimol/B1: 2.30531  Sterimol/B2: 2.50113  Sterimol/B3: 5.89264
  Sterimol/B4: 9.45656  Sterimol/L: 15.6934 
 
 Surface and Volume Properties
  Accessible surface: 592.648  Positive charged surface: 317.143  Negative charged surface: 275.505  Volume: 315.75
  Hydrophobic surface: 530.214  Hydrophilic surface: 62.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.