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ENAMINE-ZINC03074136

 MMsINC code: MMs01289708
Type: Neutral
Formula: C10H12BrNO6
SMILES:   Brc1cc(OCCO)c(OCCO)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H12BrNO6/c11-7-5-9(17-3-1-13)10(18-4-2-14)6-8(7)12(15)16/h5-6,13-14H,1-4H2

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Potential Energy
Epot(MMFF94)=92.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.111 g/mol  logS: -2.96118  SlogP: 1.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477835  Sterimol/B1: 2.78623  Sterimol/B2: 2.89474  Sterimol/B3: 5.89697
  Sterimol/B4: 6.97665  Sterimol/L: 12.1388 
 
 Surface and Volume Properties
  Accessible surface: 495.856  Positive charged surface: 286.792  Negative charged surface: 209.064  Volume: 234.75
  Hydrophobic surface: 313.671  Hydrophilic surface: 182.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.