MMsINC Database Search


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MMsINC code: MMs00056346

Type: Ionized
Formula: C₁₁H₈F₄NO₃-

SMILES:

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

InChI:

InChI=1/C11H9F4NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5654 kcal/mol

Physical Properties
Molecular Weight: 278.181 g/mol	logS: -3.04719	SlogP: 1.2007	Reactive groups: 0

Topological Properties
Globularity: 0.217368	Sterimol/B1: 2.48373	Sterimol/B2: 3.36364	Sterimol/B3: 5.01437
Sterimol/B4: 6.05195	Sterimol/L: 12.333

Surface and Volume Properties
Accessible surface: 438.92	Positive charged surface: 148.653	Negative charged surface: 290.267	Volume: 210.375
Hydrophobic surface: 204.217	Hydrophilic surface: 234.703

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:

MMs00056345
APOLLO-ZINC03883818