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PUBCHEM-ZINC05555075

 MMsINC code: MMs03305692
Type: Ionized
Formula: C18H25FNO2+
SMILES:   Fc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)CCC
InChI:   InChI=1/C18H24FNO2/c1-3-10-20-14-8-9-16(20)17(18(21)22-2)15(11-14)12-4-6-13(19)7-5-12/h4-7,14-17H,3,8-11H2,1-2H3/p+1/t14-,15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.401 g/mol  logS: -3.05957  SlogP: 1.9281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15066  Sterimol/B1: 3.53153  Sterimol/B2: 4.15925  Sterimol/B3: 4.34463
  Sterimol/B4: 5.944  Sterimol/L: 15.1965 
 
 Surface and Volume Properties
  Accessible surface: 541.032  Positive charged surface: 390.94  Negative charged surface: 150.092  Volume: 309.375
  Hydrophobic surface: 481.565  Hydrophilic surface: 59.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03305691
PUBCHEM-ZINC05555075