MMsINC Database Search


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MMsINC code: MMs00049514

Type: Ionized
Formula: C₅H₇F₃NO₂-

SMILES:

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

InChI:

InChI=1/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/p-1/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2569 kcal/mol

Physical Properties
Molecular Weight: 170.11 g/mol	logS: -1.02472	SlogP: -0.3181	Reactive groups: 0

Topological Properties
Globularity: 0.370059	Sterimol/B1: 2.20315	Sterimol/B2: 2.74528	Sterimol/B3: 4.00619
Sterimol/B4: 4.84533	Sterimol/L: 9.31106

Surface and Volume Properties
Accessible surface: 296.518	Positive charged surface: 118.466	Negative charged surface: 178.052	Volume: 125.25
Hydrophobic surface: 68.4531	Hydrophilic surface: 228.0649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00049513
APOLLO-ZINC01580829