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MMsINC code: MMs00998235

Type: Neutral
Formula: C₂₂H₂₀FNO₄

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H20FNO4/c1-2-28-22(27)16-5-9-18(10-6-16)24-19(12-14-21(25)26)11-13-20(24)15-3-7-17(23)8-4-15/h3-11,13H,2,12,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5974 kcal/mol

Physical Properties
Molecular Weight: 381.403 g/mol	logS: -5.01078	SlogP: 4.47727	Reactive groups: 0

Topological Properties
Globularity: 0.0907366	Sterimol/B1: 2.62275	Sterimol/B2: 4.90793	Sterimol/B3: 7.28842
Sterimol/B4: 8.1736	Sterimol/L: 15.7869

Surface and Volume Properties
Accessible surface: 653.689	Positive charged surface: 381.381	Negative charged surface: 272.308	Volume: 355.375
Hydrophobic surface: 484.623	Hydrophilic surface: 169.066

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

MMs00998236
CHEMDIV-ZINC06246734