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NCID-ZINC01758399

 MMsINC code: MMs02365929
Type: Neutral
Formula: C12H12BrNO2
SMILES:   Brc1cc2c([nH]c(C)c2CC(OC)=O)cc1
InChI:   InChI=1/C12H12BrNO2/c1-7-9(6-12(15)16-2)10-5-8(13)3-4-11(10)14-7/h3-5,14H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=36.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.137 g/mol  logS: -3.52176  SlogP: 2.95429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0950265  Sterimol/B1: 2.16797  Sterimol/B2: 3.06076  Sterimol/B3: 3.1855
  Sterimol/B4: 8.90844  Sterimol/L: 12.8535 
 
 Surface and Volume Properties
  Accessible surface: 461.993  Positive charged surface: 252.152  Negative charged surface: 205.98  Volume: 231.375
  Hydrophobic surface: 403.642  Hydrophilic surface: 58.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.