MMsINC Database Search


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MMsINC code: MMs00120753

Type: Ionized
Formula: C₂₀H₁₇FNO₃-

SMILES:

Fc1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H18FNO3/c1-25-18-10-2-14(3-11-18)19-12-8-17(9-13-20(23)24)22(19)16-6-4-15(21)5-7-16/h2-8,10-12H,9,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9341 kcal/mol

Physical Properties
Molecular Weight: 338.358 g/mol	logS: -4.61267	SlogP: 2.97447	Reactive groups: 0

Topological Properties
Globularity: 0.0966876	Sterimol/B1: 2.46615	Sterimol/B2: 4.68361	Sterimol/B3: 5.65227
Sterimol/B4: 5.9389	Sterimol/L: 16.9732

Surface and Volume Properties
Accessible surface: 571.177	Positive charged surface: 331.083	Negative charged surface: 240.094	Volume: 323.125
Hydrophobic surface: 468.574	Hydrophilic surface: 102.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00120752
ASINEX-ZINC00339399