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PUBCHEM-ZINC06481290

 MMsINC code: MMs03757677
Type: Ionized
Formula: C17H23FNO2+
SMILES:   FCc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C17H22FNO2/c1-19-13-7-8-15(19)16(17(20)21-2)14(9-13)12-5-3-11(10-18)4-6-12/h3-6,13-16H,7-10H2,1-2H3/p+1/t13-,14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.374 g/mol  logS: -2.53286  SlogP: 1.7447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193018  Sterimol/B1: 3.31648  Sterimol/B2: 3.71578  Sterimol/B3: 4.14871
  Sterimol/B4: 6.92884  Sterimol/L: 13.8932 
 
 Surface and Volume Properties
  Accessible surface: 510.589  Positive charged surface: 395.287  Negative charged surface: 115.302  Volume: 293.875
  Hydrophobic surface: 404.585  Hydrophilic surface: 106.004
 
 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:


MMs03757676
PUBCHEM-ZINC06481290