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CHEMBRIDGE-ZINC01147597

 MMsINC code: MMs00671673
Type: Neutral
Formula: C20H18BrNO2
SMILES:   Brc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H18BrNO2/c1-14-2-8-17(9-3-14)22-18(11-13-20(23)24)10-12-19(22)15-4-6-16(21)7-5-15/h2-10,12H,11,13H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.273 g/mol  logS: -5.57117  SlogP: 5.23239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10797  Sterimol/B1: 1.969  Sterimol/B2: 3.39273  Sterimol/B3: 3.8944
  Sterimol/B4: 10.1181  Sterimol/L: 16.7124 
 
 Surface and Volume Properties
  Accessible surface: 596.04  Positive charged surface: 301.294  Negative charged surface: 294.746  Volume: 337.125
  Hydrophobic surface: 491.709  Hydrophilic surface: 104.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00671674
CHEMBRIDGE-ZINC01147597