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CHEMBRIDGE-ZINC02823727

 MMsINC code: MMs00720156
Type: Ionized
Formula: C14H23BrNO+
SMILES:   Brc1ccc(OCCCC[NH2+]C(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/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.248 g/mol  logS: -3.52793  SlogP: 2.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301733  Sterimol/B1: 2.13467  Sterimol/B2: 2.53775  Sterimol/B3: 4.03982
  Sterimol/B4: 5.81642  Sterimol/L: 18.9017 
 
 Surface and Volume Properties
  Accessible surface: 565.794  Positive charged surface: 357.664  Negative charged surface: 208.13  Volume: 284.875
  Hydrophobic surface: 504.475  Hydrophilic surface: 61.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00720155
CHEMBRIDGE-ZINC02823727