MMsINC Database Search


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MMsINC code: MMs00056870

Type: Ionized
Formula: C₉H₇F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C9H8F3NO2/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4648 kcal/mol

Physical Properties
Molecular Weight: 218.154 g/mol	logS: -2.36264	SlogP: 0.8621	Reactive groups: 0

Topological Properties
Globularity: 0.0947795	Sterimol/B1: 2.48856	Sterimol/B2: 3.25157	Sterimol/B3: 4.09152
Sterimol/B4: 5.04448	Sterimol/L: 10.913

Surface and Volume Properties
Accessible surface: 372.838	Positive charged surface: 132.934	Negative charged surface: 239.903	Volume: 171.125
Hydrophobic surface: 138.162	Hydrophilic surface: 234.676

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:

MMs00056869
APOLLO-ZINC04204143