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CHEMDIV-ZINC06744518

 MMsINC code: MMs01008710
Type: Neutral
Formula: C25H34FNO2
SMILES:   Fc1ccc(cc1)C(O)(C(CN1CCOCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C25H34FNO2/c1-2-3-4-8-15-25(28,22-11-13-23(26)14-12-22)24(21-9-6-5-7-10-21)20-27-16-18-29-19-17-27/h5-7,9-14,24,28H,2-4,8,15-20H2,1H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.55 g/mol  logS: -5.93404  SlogP: 5.4112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102802  Sterimol/B1: 3.83239  Sterimol/B2: 3.89338  Sterimol/B3: 6.49549
  Sterimol/B4: 7.83436  Sterimol/L: 18.2022 
 
 Surface and Volume Properties
  Accessible surface: 700.073  Positive charged surface: 506.109  Negative charged surface: 193.965  Volume: 416.875
  Hydrophobic surface: 649.876  Hydrophilic surface: 50.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01008711
CHEMDIV-ZINC06744518