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MMsINC code: MMs00912511

Type: Neutral
Formula: C₂₁H₁₈FNO₃

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H18FNO3/c1-14(24)16-3-2-4-19(13-16)23-18(10-12-21(25)26)9-11-20(23)15-5-7-17(22)8-6-15/h2-9,11,13H,10,12H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3658 kcal/mol

Physical Properties
Molecular Weight: 351.377 g/mol	logS: -4.61411	SlogP: 4.50317	Reactive groups: 0

Topological Properties
Globularity: 0.13511	Sterimol/B1: 2.09602	Sterimol/B2: 3.10483	Sterimol/B3: 4.8007
Sterimol/B4: 10.1987	Sterimol/L: 15.2301

Surface and Volume Properties
Accessible surface: 588.367	Positive charged surface: 311.487	Negative charged surface: 276.88	Volume: 331.5
Hydrophobic surface: 444.604	Hydrophilic surface: 143.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00912512
CHEMDIV-ZINC03634699