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CHEMBRIDGE-ZINC01162317

 MMsINC code: MMs00676388
Type: Neutral
Formula: C18H14BrNO2
SMILES:   Brc1cc2c(nc(cc2C(O)=O)-c2cc(ccc2C)C)cc1
InChI:   InChI=1/C18H14BrNO2/c1-10-3-4-11(2)13(7-10)17-9-15(18(21)22)14-8-12(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)=77.7836 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: 0.0795737  Sterimol/B1: 2.32648  Sterimol/B2: 4.36581  Sterimol/B3: 4.81004
  Sterimol/B4: 6.14553  Sterimol/L: 15.9187 
 
 Surface and Volume Properties
  Accessible surface: 552.38  Positive charged surface: 260.339  Negative charged surface: 282.316  Volume: 299.875
  Hydrophobic surface: 451.214  Hydrophilic surface: 101.166
 
 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


MMs00676389
CHEMBRIDGE-ZINC01162317