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CHEMBRIDGE-ZINC02845037

 MMsINC code: MMs00725342
Type: Ionized
Formula: C11H17BrNO+
SMILES:   Brc1cc(ccc1OCCC[NH2+]C)C
InChI:   InChI=1/C11H16BrNO/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.167 g/mol  logS: -2.94389  SlogP: 1.71962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187166  Sterimol/B1: 2.40001  Sterimol/B2: 2.51801  Sterimol/B3: 3.19569
  Sterimol/B4: 5.99973  Sterimol/L: 15.9656 
 
 Surface and Volume Properties
  Accessible surface: 479.562  Positive charged surface: 320.473  Negative charged surface: 159.089  Volume: 231.25
  Hydrophobic surface: 417.607  Hydrophilic surface: 61.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00725341
CHEMBRIDGE-ZINC02845037