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MMsINC code: MMs00832245

Type: Neutral
Formula: C₂₁H₂₀FNO₂

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(cc(c1)C)C

InChI:

InChI=1/C21H20FNO2/c1-14-11-15(2)13-19(12-14)23-18(8-10-21(24)25)7-9-20(23)16-3-5-17(22)6-4-16/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7291 kcal/mol

Physical Properties
Molecular Weight: 337.394 g/mol	logS: -5.24968	SlogP: 4.91741	Reactive groups: 0

Topological Properties
Globularity: 0.228987	Sterimol/B1: 2.12839	Sterimol/B2: 2.38722	Sterimol/B3: 6.85044
Sterimol/B4: 8.91008	Sterimol/L: 15.4736

Surface and Volume Properties
Accessible surface: 593.922	Positive charged surface: 340.39	Negative charged surface: 253.532	Volume: 331.25
Hydrophobic surface: 488.056	Hydrophilic surface: 105.866

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

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

MMs00832246
CHEMDIV-ZINC00094821