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NCID-ZINC01563538

 MMsINC code: MMs02225311
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)=61.2881 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: 0.178111  Sterimol/B1: 3.53702  Sterimol/B2: 4.0964  Sterimol/B3: 4.21711
  Sterimol/B4: 4.65892  Sterimol/L: 11.055 
 
 Surface and Volume Properties
  Accessible surface: 372.002  Positive charged surface: 164.112  Negative charged surface: 207.89  Volume: 192.5
  Hydrophobic surface: 143.726  Hydrophilic surface: 228.276
 
 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.