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CHEMBRIDGE-ZINC02823727

 MMsINC code: MMs00720155
Type: Neutral
Formula: C14H22BrNO
SMILES:   Brc1ccc(OCCCCNC(CC)C)cc1
InChI:   InChI=1/C14H22BrNO/c1-3-12(2)16-10-4-5-11-17-14-8-6-13(15)7-9-14/h6-9,12,16H,3-5,10-11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.24 g/mol  logS: -3.55232  SlogP: 3.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394961  Sterimol/B1: 2.24579  Sterimol/B2: 2.47652  Sterimol/B3: 4.44516
  Sterimol/B4: 5.53109  Sterimol/L: 18.5721 
 
 Surface and Volume Properties
  Accessible surface: 557.768  Positive charged surface: 338.802  Negative charged surface: 218.967  Volume: 279.625
  Hydrophobic surface: 501.034  Hydrophilic surface: 56.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00720156
CHEMBRIDGE-ZINC02823727