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TOSLAB-ZINC04031307

 MMsINC code: MMs03948489
Type: Neutral
Formula: C24H24FNO
SMILES:   Fc1ccc(cc1)C1(O)CC(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24FNO/c1-17-23(19-10-6-3-7-11-19)26-22(18-8-4-2-5-9-18)16-24(17,27)20-12-14-21(25)15-13-20/h2-15,17,22-23,26-27H,16H2,1H3/t17-,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.46 g/mol  logS: -5.50777  SlogP: 5.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226359  Sterimol/B1: 2.53894  Sterimol/B2: 4.62122  Sterimol/B3: 6.19837
  Sterimol/B4: 8.02999  Sterimol/L: 14.436 
 
 Surface and Volume Properties
  Accessible surface: 586.675  Positive charged surface: 332.955  Negative charged surface: 253.72  Volume: 358.375
  Hydrophobic surface: 545.626  Hydrophilic surface: 41.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03948490
TOSLAB-ZINC04031307