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CHEMSTAR-ZINC00143152

 MMsINC code: MMs01073201
Type: Neutral
Formula: C15H12BrNO2
SMILES:   Brc1ccc(NC(=O)\C=C(/O)\c2ccccc2)cc1
InChI:   InChI=1/C15H12BrNO2/c16-12-6-8-13(9-7-12)17-15(19)10-14(18)11-4-2-1-3-5-11/h1-10,18H,(H,17,19)/b14-10-

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Potential Energy
Epot(MMFF94)=59.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.17 g/mol  logS: -4.62516  SlogP: 3.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00837604  Sterimol/B1: 2.36278  Sterimol/B2: 2.62701  Sterimol/B3: 3.47851
  Sterimol/B4: 4.18623  Sterimol/L: 17.8608 
 
 Surface and Volume Properties
  Accessible surface: 517.195  Positive charged surface: 230.925  Negative charged surface: 286.27  Volume: 259.875
  Hydrophobic surface: 449.235  Hydrophilic surface: 67.96
 
 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


MMs01073204
CHEMSTAR-ZINC00143152


MMs01073203
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MMs01073202
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MMs01073205
CHEMSTAR-ZINC00143152