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IBS-ZINC01280352

 MMsINC code: MMs01765918
Type: Neutral
Formula: C21H25FNO4+
SMILES:   Fc1ccc(cc1)C(O)CC1[N+](CCc2c1c(OC)c1OCOc1c2)(C)C
InChI:   InChI=1/C21H25FNO4/c1-23(2)9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(23)11-17(24)13-4-6-15(22)7-5-13/h4-7,10,16-17,24H,8-9,11-12H2,1-3H3/q+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.432 g/mol  logS: -3.37741  SlogP: 3.55127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227072  Sterimol/B1: 2.50259  Sterimol/B2: 3.39842  Sterimol/B3: 4.6938
  Sterimol/B4: 9.05096  Sterimol/L: 14.129 
 
 Surface and Volume Properties
  Accessible surface: 556.503  Positive charged surface: 398.34  Negative charged surface: 158.163  Volume: 344.5
  Hydrophobic surface: 460.611  Hydrophilic surface: 95.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: no related molecules available.