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IBS-ZINC02450628

 MMsINC code: MMs01868365
Type: Neutral
Formula: C18H19FO3
SMILES:   Fc1ccc(cc1)C(CC(O)=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C18H19FO3/c1-12(2)22-16-9-5-14(6-10-16)17(11-18(20)21)13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.345 g/mol  logS: -3.93991  SlogP: 4.2195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135123  Sterimol/B1: 2.87635  Sterimol/B2: 4.09894  Sterimol/B3: 5.52197
  Sterimol/B4: 6.28334  Sterimol/L: 14.1487 
 
 Surface and Volume Properties
  Accessible surface: 551.84  Positive charged surface: 326.83  Negative charged surface: 225.01  Volume: 289.875
  Hydrophobic surface: 419.656  Hydrophilic surface: 132.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01868366
IBS-ZINC02450628