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NCID-ZINC01599082

 MMsINC code: MMs02252478
Type: Ionized
Formula: C14H23BrNO+
SMILES:   Brc1ccc(cc1)C(O)C[NH+](CCC)CCC
InChI:   InChI=1/C14H22BrNO/c1-3-9-16(10-4-2)11-14(17)12-5-7-13(15)8-6-12/h5-8,14,17H,3-4,9-11H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.248 g/mol  logS: -3.17775  SlogP: 2.2829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780487  Sterimol/B1: 2.3342  Sterimol/B2: 2.87185  Sterimol/B3: 4.06285
  Sterimol/B4: 8.15236  Sterimol/L: 15.3935 
 
 Surface and Volume Properties
  Accessible surface: 539.956  Positive charged surface: 332.802  Negative charged surface: 207.155  Volume: 284.125
  Hydrophobic surface: 449.614  Hydrophilic surface: 90.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02252477
NCID-ZINC01599082