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MMsINC code: MMs00560416

Type: Ionized
Formula: C₁₉H₂₀F₂NO₂+

SMILES:

Fc1ccc(cc1)C1(O)CC[NH+](CC1C(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C19H19F2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3/p+1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5515 kcal/mol

Physical Properties
Molecular Weight: 332.37 g/mol	logS: -3.8257	SlogP: 1.8814	Reactive groups: 0

Topological Properties
Globularity: 0.211776	Sterimol/B1: 3.38454	Sterimol/B2: 3.67099	Sterimol/B3: 3.83012
Sterimol/B4: 5.63514	Sterimol/L: 13.2063

Surface and Volume Properties
Accessible surface: 515.847	Positive charged surface: 343.78	Negative charged surface: 172.067	Volume: 310.375
Hydrophobic surface: 435.406	Hydrophilic surface: 80.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00560415
CHEMBLOCK-ZINC04594154