MMsINC Database Search


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MMsINC code: MMs00370214

Type: Ionized
Formula: C₂₀H₂₅FNO₃+

SMILES:

Fc1cc(ccc1OC)C(O)C(C[NH+]1CCOCC1)c1ccccc1

InChI:

InChI=1/C20H24FNO3/c1-24-19-8-7-16(13-18(19)21)20(23)17(15-5-3-2-4-6-15)14-22-9-11-25-12-10-22/h2-8,13,17,20,23H,9-12,14H2,1H3/p+1/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.569 kcal/mol

Physical Properties
Molecular Weight: 346.422 g/mol	logS: -3.37017	SlogP: 1.6621	Reactive groups: 0

Topological Properties
Globularity: 0.153935	Sterimol/B1: 3.52423	Sterimol/B2: 4.62561	Sterimol/B3: 5.09665
Sterimol/B4: 5.48996	Sterimol/L: 15.9643

Surface and Volume Properties
Accessible surface: 601.655	Positive charged surface: 433.503	Negative charged surface: 168.152	Volume: 343.75
Hydrophobic surface: 532.565	Hydrophilic surface: 69.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00370213
ASINEX-ZINC04770198