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IBS-ZINC05164552

 MMsINC code: MMs01926886
Type: Neutral
Formula: C17H22FNO3
SMILES:   Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)C(OC)=O
InChI:   InChI=1/C17H22FNO3/c1-22-16(20)19-11-10-17(21)9-3-2-4-14(17)15(19)12-5-7-13(18)8-6-12/h5-8,14-15,21H,2-4,9-11H2,1H3/t14-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.365 g/mol  logS: -3.29059  SlogP: 3.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270568  Sterimol/B1: 3.31123  Sterimol/B2: 3.86405  Sterimol/B3: 4.67473
  Sterimol/B4: 7.34238  Sterimol/L: 13.0054 
 
 Surface and Volume Properties
  Accessible surface: 504.386  Positive charged surface: 364.207  Negative charged surface: 140.179  Volume: 286.5
  Hydrophobic surface: 453.516  Hydrophilic surface: 50.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.