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NCID-ZINC05385336

 MMsINC code: MMs02457301
Type: Neutral
Formula: C7H11Br2NO2
SMILES:   BrC1(CCCCC1Br)C(=O)NO
InChI:   InChI=1/C7H11Br2NO2/c8-5-3-1-2-4-7(5,9)6(11)10-12/h5,12H,1-4H2,(H,10,11)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=60.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.978 g/mol  logS: -2.81547  SlogP: 2.8028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252281  Sterimol/B1: 2.50378  Sterimol/B2: 3.63469  Sterimol/B3: 5.00584
  Sterimol/B4: 5.47881  Sterimol/L: 10.4949 
 
 Surface and Volume Properties
  Accessible surface: 375.414  Positive charged surface: 170.154  Negative charged surface: 205.26  Volume: 192.875
  Hydrophobic surface: 149.343  Hydrophilic surface: 226.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.