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FDA-ZINC00601270

 MMsINC code: MMs01725212
Type: Ionized
Formula: C21H24BrFNO2+
SMILES:   Brc1ccc(cc1)C1(O)CC[NH+](CC1)CCCC(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.33 g/mol  logS: -5.15009  SlogP: 3.4291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234547  Sterimol/B1: 2.79606  Sterimol/B2: 2.99023  Sterimol/B3: 3.62945
  Sterimol/B4: 5.37163  Sterimol/L: 22.8359 
 
 Surface and Volume Properties
  Accessible surface: 662.607  Positive charged surface: 371.848  Negative charged surface: 290.759  Volume: 372.125
  Hydrophobic surface: 579.769  Hydrophilic surface: 82.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01725211
FDA-ZINC00601270