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ACROSORGANICS-ZINC00156417

 MMsINC code: MMs00005421
Type: Neutral
Formula: C8H8BrNO2
SMILES:   Brc1cc(C(OC)=O)c(N)cc1
InChI:   InChI=1/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -2.57788  SlogP: 1.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133546  Sterimol/B1: 2.3165  Sterimol/B2: 2.42554  Sterimol/B3: 4.79449
  Sterimol/B4: 5.13597  Sterimol/L: 11.0936 
 
 Surface and Volume Properties
  Accessible surface: 371.327  Positive charged surface: 205.563  Negative charged surface: 165.764  Volume: 174.5
  Hydrophobic surface: 291.909  Hydrophilic surface: 79.418
 
 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.