MMsINC Database Search


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MMsINC code: MMs00137259

Type: Neutral
Formula: C₂₀H₂₄FNO₃

SMILES:

Fc1cc(ccc1OC)C(O)C(CN1CCOCC1)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/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.042 kcal/mol

Physical Properties
Molecular Weight: 345.414 g/mol	logS: -3.39456	SlogP: 3.0792	Reactive groups: 0

Topological Properties
Globularity: 0.136148	Sterimol/B1: 3.45353	Sterimol/B2: 4.4731	Sterimol/B3: 4.80707
Sterimol/B4: 5.67695	Sterimol/L: 16.4597

Surface and Volume Properties
Accessible surface: 579.442	Positive charged surface: 427.29	Negative charged surface: 152.152	Volume: 334.75
Hydrophobic surface: 521.311	Hydrophilic surface: 58.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00137260
ASINEX-ZINC00494627