MMsINC Database Search


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MMsINC code: MMs00137260

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.636 kcal/mol

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

Topological Properties
Globularity: 0.138912	Sterimol/B1: 3.73268	Sterimol/B2: 4.42901	Sterimol/B3: 4.42953
Sterimol/B4: 6.07095	Sterimol/L: 17.0569

Surface and Volume Properties
Accessible surface: 598.725	Positive charged surface: 447.715	Negative charged surface: 151.009	Volume: 346.125
Hydrophobic surface: 526.852	Hydrophilic surface: 71.873

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:

MMs00137259
ASINEX-ZINC00494627