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CHEMDIV-ZINC02922719

 MMsINC code: MMs00891618
Type: Neutral
Formula: C22H28FNO2
SMILES:   Fc1ccc(cc1)C(O)(C(CN1CCOCC1)c1ccccc1)CCC
InChI:   InChI=1/C22H28FNO2/c1-2-12-22(25,19-8-10-20(23)11-9-19)21(18-6-4-3-5-7-18)17-24-13-15-26-16-14-24/h3-11,21,25H,2,12-17H2,1H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.469 g/mol  logS: -4.38838  SlogP: 4.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229355  Sterimol/B1: 2.09531  Sterimol/B2: 3.95079  Sterimol/B3: 4.80105
  Sterimol/B4: 10.5994  Sterimol/L: 14.1372 
 
 Surface and Volume Properties
  Accessible surface: 596.706  Positive charged surface: 423.796  Negative charged surface: 172.909  Volume: 363.5
  Hydrophobic surface: 545.848  Hydrophilic surface: 50.858
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00891619
CHEMDIV-ZINC02922719