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PUBCHEM-ZINC04652010

 MMsINC code: MMs03146815
Type: Neutral
Formula: C18H14BrNO2
SMILES:   Brc1ccccc1-c1nc2c(cc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C18H14BrNO2/c1-10-7-11(2)17-13(8-10)14(18(21)22)9-16(20-17)12-5-3-4-6-15(12)19/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)=81.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.219 g/mol  logS: -6.06278  SlogP: 4.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419346  Sterimol/B1: 2.93607  Sterimol/B2: 4.1646  Sterimol/B3: 5.21248
  Sterimol/B4: 6.52826  Sterimol/L: 15.1106 
 
 Surface and Volume Properties
  Accessible surface: 533.626  Positive charged surface: 266.171  Negative charged surface: 257.891  Volume: 299.625
  Hydrophobic surface: 435.921  Hydrophilic surface: 97.705
 
 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


MMs03146816
PUBCHEM-ZINC04652010