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CHEMBRIDGE-ZINC04832844

 MMsINC code: MMs00795238
Type: Neutral
Formula: C18H12BrNO3
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C18H12BrNO3/c19-15-9-4-6-11-12(15)7-3-8-13(11)17(21)20-16-10-2-1-5-14(16)18(22)23/h1-10H,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=102.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.202 g/mol  logS: -6.29254  SlogP: 4.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116691  Sterimol/B1: 2.38481  Sterimol/B2: 2.6981  Sterimol/B3: 3.1916
  Sterimol/B4: 6.75028  Sterimol/L: 15.962 
 
 Surface and Volume Properties
  Accessible surface: 543.107  Positive charged surface: 242.459  Negative charged surface: 289.953  Volume: 299.125
  Hydrophobic surface: 437.985  Hydrophilic surface: 105.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00795239
CHEMBRIDGE-ZINC04832844