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NCID-ZINC01616675

 MMsINC code: MMs02266095
Type: Neutral
Formula: C7H7Br2NO2
SMILES:   Brc1cc(n(C)c1Br)C(OC)=O
InChI:   InChI=1/C7H7Br2NO2/c1-10-5(7(11)12-2)3-4(8)6(10)9/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.946 g/mol  logS: -2.7488  SlogP: 2.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292093  Sterimol/B1: 2.21014  Sterimol/B2: 2.37878  Sterimol/B3: 2.5131
  Sterimol/B4: 6.06084  Sterimol/L: 11.8121 
 
 Surface and Volume Properties
  Accessible surface: 397.325  Positive charged surface: 181.631  Negative charged surface: 215.694  Volume: 193.5
  Hydrophobic surface: 352.877  Hydrophilic surface: 44.448
 
 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.