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CHEMBRIDGE-ZINC01118252

 MMsINC code: MMs00663881
Type: Neutral
Formula: C13H7BrClNO4
SMILES:   Brc1cc(Cl)c(OC(=O)c2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C13H7BrClNO4/c14-8-5-6-12(10(15)7-8)20-13(17)9-3-1-2-4-11(9)16(18)19/h1-7H

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Potential Energy
Epot(MMFF94)=87.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.559 g/mol  logS: -6.11385  SlogP: 4.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429224  Sterimol/B1: 2.63619  Sterimol/B2: 3.10542  Sterimol/B3: 3.46039
  Sterimol/B4: 6.5278  Sterimol/L: 15.631 
 
 Surface and Volume Properties
  Accessible surface: 493.288  Positive charged surface: 152.382  Negative charged surface: 340.906  Volume: 256.75
  Hydrophobic surface: 406.118  Hydrophilic surface: 87.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.