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FDA-ZINC00601270

 MMsINC code: MMs01725211
Type: Neutral
Formula: C21H23BrFNO2
SMILES:   Brc1ccc(cc1)C1(O)CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.322 g/mol  logS: -5.17448  SlogP: 4.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429715  Sterimol/B1: 2.47506  Sterimol/B2: 3.79333  Sterimol/B3: 3.8776
  Sterimol/B4: 5.65153  Sterimol/L: 22.2846 
 
 Surface and Volume Properties
  Accessible surface: 647.729  Positive charged surface: 352.931  Negative charged surface: 294.797  Volume: 365.25
  Hydrophobic surface: 589.941  Hydrophilic surface: 57.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01725212
FDA-ZINC00601270