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CHEMBLOCK-ZINC01423827

 MMsINC code: MMs00519906
Type: Neutral
Formula: C11H12BrNO3
SMILES:   Brc1cc(C(OC)=O)c(NC(=O)C)c(c1)C
InChI:   InChI=1/C11H12BrNO3/c1-6-4-8(12)5-9(11(15)16-3)10(6)13-7(2)14/h4-5H,1-3H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=66.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -3.22692  SlogP: 2.50252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531249  Sterimol/B1: 2.11925  Sterimol/B2: 3.37792  Sterimol/B3: 5.9724
  Sterimol/B4: 6.15842  Sterimol/L: 11.6634 
 
 Surface and Volume Properties
  Accessible surface: 458.482  Positive charged surface: 257.809  Negative charged surface: 200.673  Volume: 226.5
  Hydrophobic surface: 394.626  Hydrophilic surface: 63.856
 
 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.