MMsINC Database Search


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MMsINC code: MMs00500186

Type: Ionized
Formula: C₂₀H₂₁FNO₃-

SMILES:

Fc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H22FNO3/c1-20(2,3)15-8-4-13(5-9-15)17(12-18(23)24)22-19(25)14-6-10-16(21)11-7-14/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.918 kcal/mol

Physical Properties
Molecular Weight: 342.39 g/mol	logS: -5.75168	SlogP: 2.8298	Reactive groups: 0

Topological Properties
Globularity: 0.112781	Sterimol/B1: 2.20282	Sterimol/B2: 3.60945	Sterimol/B3: 4.25481
Sterimol/B4: 8.94799	Sterimol/L: 15.9934

Surface and Volume Properties
Accessible surface: 611.092	Positive charged surface: 326.474	Negative charged surface: 284.618	Volume: 334.625
Hydrophobic surface: 446.095	Hydrophilic surface: 164.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00500185
CHEMBLOCK-ZINC00118176