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CHEMBRIDGE-ZINC04989595

 MMsINC code: MMs00821885
Type: Neutral
Formula: C14H22BrNO2
SMILES:   Brc1ccccc1OCCOCCN(CC)CC
InChI:   InChI=1/C14H22BrNO2/c1-3-16(4-2)9-10-17-11-12-18-14-8-6-5-7-13(14)15/h5-8H,3-4,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.239 g/mol  logS: -3.2206  SlogP: 3.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947011  Sterimol/B1: 3.55484  Sterimol/B2: 3.86985  Sterimol/B3: 5.38005
  Sterimol/B4: 5.5266  Sterimol/L: 15.8107 
 
 Surface and Volume Properties
  Accessible surface: 571.674  Positive charged surface: 371.155  Negative charged surface: 200.519  Volume: 289.125
  Hydrophobic surface: 527.242  Hydrophilic surface: 44.432
 
 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


MMs00821886
CHEMBRIDGE-ZINC04989595