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CHEMDIV-ZINC00991224

 MMsINC code: MMs00861124
Type: Neutral
Formula: C18H14BrNO2
SMILES:   Brc1cc2c(nc(cc2C(O)=O)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C18H14BrNO2/c1-10-3-4-12(7-11(10)2)17-9-15(18(21)22)14-8-13(19)5-6-16(14)20-17/h3-9H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.219 g/mol  logS: -6.37623  SlogP: 4.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00672721  Sterimol/B1: 2.20323  Sterimol/B2: 2.51351  Sterimol/B3: 5.27533
  Sterimol/B4: 5.58978  Sterimol/L: 16.4099 
 
 Surface and Volume Properties
  Accessible surface: 547.354  Positive charged surface: 248.314  Negative charged surface: 288.998  Volume: 298.125
  Hydrophobic surface: 440.585  Hydrophilic surface: 106.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00861125
CHEMDIV-ZINC00991224