MMsINC Database Search


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MMsINC code: MMs00233536

Type: Ionized
Formula: C₁₁H₅F₆N₂O₄-

SMILES:

FC(F)(F)C(=O)Nc1cc(cc(NC(=O)C(F)(F)F)c1)C(=O)[O-]

InChI:

InChI=1/C11H6F6N2O4/c12-10(13,14)8(22)18-5-1-4(7(20)21)2-6(3-5)19-9(23)11(15,16)17/h1-3H,(H,18,22)(H,19,23)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1083 kcal/mol

Physical Properties
Molecular Weight: 343.159 g/mol	logS: -4.18489	SlogP: 1.8915	Reactive groups: 0

Topological Properties
Globularity: 0.0159694	Sterimol/B1: 2.58947	Sterimol/B2: 2.58965	Sterimol/B3: 4.63213
Sterimol/B4: 5.6372	Sterimol/L: 14.011

Surface and Volume Properties
Accessible surface: 483.809	Positive charged surface: 111.032	Negative charged surface: 372.776	Volume: 226.625
Hydrophobic surface: 83.9031	Hydrophilic surface: 399.9059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00233535
ASINEX-ZINC01233585