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CHEMBRIDGE-ZINC04638248

 MMsINC code: MMs00773885
Type: Neutral
Formula: C17H16BrNO
SMILES:   Brc1ccc(cc1)C(=O)\C=C/NC(C)c1ccccc1
InChI:   InChI=1/C17H16BrNO/c1-13(14-5-3-2-4-6-14)19-12-11-17(20)15-7-9-16(18)10-8-15/h2-13,19H,1H3/b12-11+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.225 g/mol  logS: -4.9148  SlogP: 4.5918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427114  Sterimol/B1: 2.19191  Sterimol/B2: 2.29339  Sterimol/B3: 4.86254
  Sterimol/B4: 6.27272  Sterimol/L: 17.7784 
 
 Surface and Volume Properties
  Accessible surface: 568.008  Positive charged surface: 257.254  Negative charged surface: 310.754  Volume: 294.125
  Hydrophobic surface: 502.648  Hydrophilic surface: 65.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00773886
CHEMBRIDGE-ZINC04638248