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CHEMBRIDGE-ZINC02465819

 MMsINC code: MMs00709666
Type: Neutral
Formula: C12H16BrNO2
SMILES:   Brc1ccc(OCCN2CCOCC2)cc1
InChI:   InChI=1/C12H16BrNO2/c13-11-1-3-12(4-2-11)16-10-7-14-5-8-15-9-6-14/h1-4H,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.169 g/mol  logS: -2.71502  SlogP: 2.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126621  Sterimol/B1: 2.53748  Sterimol/B2: 2.87871  Sterimol/B3: 4.97908
  Sterimol/B4: 5.05833  Sterimol/L: 15.258 
 
 Surface and Volume Properties
  Accessible surface: 480.929  Positive charged surface: 308.62  Negative charged surface: 172.309  Volume: 241.125
  Hydrophobic surface: 462.237  Hydrophilic surface: 18.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00709667
CHEMBRIDGE-ZINC02465819