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PUBCHEM-ZINC00227093

 MMsINC code: MMs02642494
Type: Neutral
Formula: C13H18BrNO
SMILES:   Brc1ccccc1OCCN1CCCCC1
InChI:   InChI=1/C13H18BrNO/c14-12-6-2-3-7-13(12)16-11-10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.197 g/mol  logS: -3.17769  SlogP: 3.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131293  Sterimol/B1: 3.16659  Sterimol/B2: 3.36707  Sterimol/B3: 4.68753
  Sterimol/B4: 5.46373  Sterimol/L: 13.7 
 
 Surface and Volume Properties
  Accessible surface: 481.072  Positive charged surface: 306.447  Negative charged surface: 174.625  Volume: 248.875
  Hydrophobic surface: 480.681  Hydrophilic surface: 0.39100000000002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02642495
PUBCHEM-ZINC00227093