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PUBCHEM-ZINC00330989

 MMsINC code: MMs02656610
Type: Neutral
Formula: C7H7Br2NO
SMILES:   Brc1ncc(Br)cc1OCC
InChI:   InChI=1/C7H7Br2NO/c1-2-11-6-3-5(8)4-10-7(6)9/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.947 g/mol  logS: -2.99637  SlogP: 3.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028865  Sterimol/B1: 2.37609  Sterimol/B2: 2.37656  Sterimol/B3: 4.82773
  Sterimol/B4: 5.52891  Sterimol/L: 11.0309 
 
 Surface and Volume Properties
  Accessible surface: 396.493  Positive charged surface: 165.154  Negative charged surface: 231.34  Volume: 182.25
  Hydrophobic surface: 354.157  Hydrophilic surface: 42.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.