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PUBCHEM-ZINC06186092

 MMsINC code: MMs03587176
Type: Neutral
Formula: C22H24FNO3
SMILES:   Fc1ccccc1C1N(C(=O)C(=O)C1C(=O)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H24FNO3/c1-12(25)18-19(16-4-2-3-5-17(16)23)24(21(27)20(18)26)22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,13-15,18-19H,6-11H2,1H3/t13-,14+,15-,18-,19-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.436 g/mol  logS: -5.12186  SlogP: 3.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212131  Sterimol/B1: 2.54706  Sterimol/B2: 3.63641  Sterimol/B3: 4.37439
  Sterimol/B4: 8.23806  Sterimol/L: 13.5086 
 
 Surface and Volume Properties
  Accessible surface: 544.628  Positive charged surface: 335.504  Negative charged surface: 209.124  Volume: 340.25
  Hydrophobic surface: 449.996  Hydrophilic surface: 94.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03587177
PUBCHEM-ZINC06186092


MMs03587178
PUBCHEM-ZINC06186092


MMs03587179
PUBCHEM-ZINC06186092