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CHEMBRIDGE-ZINC00206985

 MMsINC code: MMs00595653
Type: Neutral
Formula: C17H12BrNO2
SMILES:   Brc1cc(NC(=O)c2c3c(ccc2)cccc3)c(O)cc1
InChI:   InChI=1/C17H12BrNO2/c18-12-8-9-16(20)15(10-12)19-17(21)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,20H,(H,19,21)

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Potential Energy
Epot(MMFF94)=95.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.192 g/mol  logS: -5.96119  SlogP: 4.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232079  Sterimol/B1: 2.6712  Sterimol/B2: 3.65646  Sterimol/B3: 3.79301
  Sterimol/B4: 6.83894  Sterimol/L: 14.7508 
 
 Surface and Volume Properties
  Accessible surface: 523.249  Positive charged surface: 227.944  Negative charged surface: 284.234  Volume: 281
  Hydrophobic surface: 453.931  Hydrophilic surface: 69.318
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.