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MMsINC code: MMs00499862

Type: Ionized
Formula: C₁₆H₁₂ClFNO₃-

SMILES:

Clc1ccc(cc1)C(NC(=O)c1ccc(F)cc1)CC(=O)[O-]

InChI:

InChI=1/C16H13ClFNO3/c17-12-5-1-10(2-6-12)14(9-15(20)21)19-16(22)11-3-7-13(18)8-4-11/h1-8,14H,9H2,(H,19,22)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6583 kcal/mol

Physical Properties
Molecular Weight: 320.727 g/mol	logS: -4.46639	SlogP: 2.1857	Reactive groups: 0

Topological Properties
Globularity: 0.099847	Sterimol/B1: 2.43689	Sterimol/B2: 4.69481	Sterimol/B3: 4.85243
Sterimol/B4: 5.8872	Sterimol/L: 14.7454

Surface and Volume Properties
Accessible surface: 532.693	Positive charged surface: 218.87	Negative charged surface: 313.823	Volume: 280.375
Hydrophobic surface: 412.241	Hydrophilic surface: 120.452

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

search links for this molecule:

Parent related molecule:

MMs00499861
CHEMBLOCK-ZINC00116174