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ASINEX-ZINC04804206

 MMsINC code: MMs00371850
Type: Ionized
Formula: C15H21FNO2+
SMILES:   Fc1cc(ccc1)C(OC(C[NH+]1CCCCC1)C)=O
InChI:   InChI=1/C15H20FNO2/c1-12(11-17-8-3-2-4-9-17)19-15(18)13-6-5-7-14(16)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.336 g/mol  logS: -3.01645  SlogP: 1.4398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175117  Sterimol/B1: 2.26361  Sterimol/B2: 3.47908  Sterimol/B3: 4.48952
  Sterimol/B4: 7.90723  Sterimol/L: 13.3825 
 
 Surface and Volume Properties
  Accessible surface: 517.512  Positive charged surface: 349.702  Negative charged surface: 167.811  Volume: 268.625
  Hydrophobic surface: 456.499  Hydrophilic surface: 61.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00371849
ASINEX-ZINC04804206