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MMsINC code: MMs00551522

Type: Ionized
Formula: C₂₀H₂₂F₂NO₂+

SMILES:

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

InChI:

InChI=1/C20H21F2NO2/c1-2-23-12-11-20(25,15-5-9-17(22)10-6-15)18(13-23)19(24)14-3-7-16(21)8-4-14/h3-10,18,25H,2,11-13H2,1H3/p+1/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6334 kcal/mol

Physical Properties
Molecular Weight: 346.397 g/mol	logS: -4.15291	SlogP: 2.2715	Reactive groups: 0

Topological Properties
Globularity: 0.153444	Sterimol/B1: 3.38492	Sterimol/B2: 3.95586	Sterimol/B3: 4.68111
Sterimol/B4: 5.0517	Sterimol/L: 15.0692

Surface and Volume Properties
Accessible surface: 548.877	Positive charged surface: 345.934	Negative charged surface: 202.943	Volume: 331.625
Hydrophobic surface: 458.139	Hydrophilic surface: 90.738

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

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Parent related molecule:

MMs00551521
CHEMBLOCK-ZINC04452428