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ASINEX-ZINC04770198

 MMsINC code: MMs00370213
Type: Neutral
Formula: C20H24FNO3
SMILES:   Fc1cc(ccc1OC)C(O)C(CN1CCOCC1)c1ccccc1
InChI:   InChI=1/C20H24FNO3/c1-24-19-8-7-16(13-18(19)21)20(23)17(15-5-3-2-4-6-15)14-22-9-11-25-12-10-22/h2-8,13,17,20,23H,9-12,14H2,1H3/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.414 g/mol  logS: -3.39456  SlogP: 3.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171071  Sterimol/B1: 3.50052  Sterimol/B2: 4.52327  Sterimol/B3: 5.45464
  Sterimol/B4: 5.46186  Sterimol/L: 15.8621 
 
 Surface and Volume Properties
  Accessible surface: 585.371  Positive charged surface: 411.694  Negative charged surface: 173.676  Volume: 338.375
  Hydrophobic surface: 530.852  Hydrophilic surface: 54.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00370214
ASINEX-ZINC04770198