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ALFAAESAR-ZINC00039100

 MMsINC code: MMs00019256
Type: Neutral
Formula: C8H7Br2NO2
SMILES:   Brc1cc(Br)cc(C(OC)=O)c1N
InChI:   InChI=1/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.957 g/mol  logS: -3.66827  SlogP: 2.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129493  Sterimol/B1: 2.31522  Sterimol/B2: 2.42569  Sterimol/B3: 4.58953
  Sterimol/B4: 5.3915  Sterimol/L: 11.6619 
 
 Surface and Volume Properties
  Accessible surface: 405.893  Positive charged surface: 175.216  Negative charged surface: 230.676  Volume: 200.375
  Hydrophobic surface: 337.701  Hydrophilic surface: 68.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.