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ASINEX-ZINC00269298

 MMsINC code: MMs00104065
Type: Ionized
Formula: C16H20FN2O3+
SMILES:   Fc1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C16H19FN2O3/c1-10(20)13-14(11-5-4-6-12(17)9-11)19(8-7-18(2)3)16(22)15(13)21/h4-6,9,14,21H,7-8H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.345 g/mol  logS: -2.27054  SlogP: 0.3501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196715  Sterimol/B1: 2.69484  Sterimol/B2: 5.09009  Sterimol/B3: 5.61775
  Sterimol/B4: 6.16832  Sterimol/L: 14.0252 
 
 Surface and Volume Properties
  Accessible surface: 531.361  Positive charged surface: 358.95  Negative charged surface: 172.411  Volume: 295.875
  Hydrophobic surface: 365.213  Hydrophilic surface: 166.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00104061
ASINEX-ZINC00269298