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ENAMINE-ZINC00142654

 MMsINC code: MMs01225383
Type: Neutral
Formula: C8H7Br2NO2
SMILES:   Brc1cc(Br)ccc1OCC(=O)N
InChI:   InChI=1/C8H7Br2NO2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.957 g/mol  logS: -3.8946  SlogP: 2.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00977323  Sterimol/B1: 2.37452  Sterimol/B2: 2.37559  Sterimol/B3: 2.54101
  Sterimol/B4: 6.72567  Sterimol/L: 13.554 
 
 Surface and Volume Properties
  Accessible surface: 419.011  Positive charged surface: 158.696  Negative charged surface: 260.315  Volume: 198.375
  Hydrophobic surface: 306.307  Hydrophilic surface: 112.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.