MMsINC Database Search


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MMsINC code: MMs00473545

Type: Ionized
Formula: C₁₈H₁₄FN₂O₃-

SMILES:

Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H15FN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h2-10,16H,1H3,(H,20,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8273 kcal/mol

Physical Properties
Molecular Weight: 325.319 g/mol	logS: -4.18701	SlogP: 1.9931	Reactive groups: 0

Topological Properties
Globularity: 0.129174	Sterimol/B1: 1.969	Sterimol/B2: 4.43492	Sterimol/B3: 4.91881
Sterimol/B4: 6.9774	Sterimol/L: 14.9964

Surface and Volume Properties
Accessible surface: 553.943	Positive charged surface: 277.273	Negative charged surface: 271.28	Volume: 298
Hydrophobic surface: 440.513	Hydrophilic surface: 113.43

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:

MMs00473544
AURORAFEINCHEMIE-ZINC05301935