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AURORAFEINCHEMIE-ZINC00134583

 MMsINC code: MMs00445945
Type: Neutral
Formula: C12H10BrNO2
SMILES:   BrC=1C(=O)N2CCCc3c2c(ccc3)C=1O
InChI:   InChI=1/C12H10BrNO2/c13-9-11(15)8-5-1-3-7-4-2-6-14(10(7)8)12(9)16/h1,3,5,15H,2,4,6H2

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Potential Energy
Epot(MMFF94)=45.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.121 g/mol  logS: -3.328  SlogP: 2.70977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478916  Sterimol/B1: 2.55878  Sterimol/B2: 2.74156  Sterimol/B3: 3.03892
  Sterimol/B4: 7.89122  Sterimol/L: 10.8653 
 
 Surface and Volume Properties
  Accessible surface: 408.553  Positive charged surface: 214.907  Negative charged surface: 193.646  Volume: 213.875
  Hydrophobic surface: 344.968  Hydrophilic surface: 63.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.