MMsINC Database Search


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MMsINC code: MMs00398711

Type: Ionized
Formula: C₂₁H₁₅FNO₃-

SMILES:

Fc1ccccc1CNC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H16FNO3/c22-19-12-6-1-7-14(19)13-23-20(24)17-10-4-2-8-15(17)16-9-3-5-11-18(16)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5982 kcal/mol

Physical Properties
Molecular Weight: 348.353 g/mol	logS: -6.25012	SlogP: 3.0526	Reactive groups: 0

Topological Properties
Globularity: 0.160824	Sterimol/B1: 3.07805	Sterimol/B2: 5.54403	Sterimol/B3: 5.90927
Sterimol/B4: 5.92899	Sterimol/L: 14.1698

Surface and Volume Properties
Accessible surface: 570.616	Positive charged surface: 285.34	Negative charged surface: 285.002	Volume: 324.625
Hydrophobic surface: 486.238	Hydrophilic surface: 84.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00398710
ASINEX-ZINC04898518