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CHEMBRIDGE-ZINC03000714

 MMsINC code: MMs00749524
Type: Neutral
Formula: C11H16BrNO2
SMILES:   Brc1cc(OCCNCCOC)ccc1
InChI:   InChI=1/C11H16BrNO2/c1-14-7-5-13-6-8-15-11-4-2-3-10(12)9-11/h2-4,9,13H,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.158 g/mol  logS: -2.43523  SlogP: 2.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914169  Sterimol/B1: 2.35416  Sterimol/B2: 3.66403  Sterimol/B3: 4.58716
  Sterimol/B4: 5.80547  Sterimol/L: 14.8467 
 
 Surface and Volume Properties
  Accessible surface: 504.04  Positive charged surface: 334.741  Negative charged surface: 169.3  Volume: 234.875
  Hydrophobic surface: 479.048  Hydrophilic surface: 24.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00749525
CHEMBRIDGE-ZINC03000714