MMsINC Database Search


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MMsINC code: MMs03373495

Type: Ionized
Formula: C₆H₉F₃NO₂-

SMILES:

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

InChI:

InChI=1/C6H10F3NO2/c1-4(2)3-6(7,5(11)12)10(8)9/h4H,3H2,1-2H3,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6418 kcal/mol

Physical Properties
Molecular Weight: 184.137 g/mol	logS: -2.1365	SlogP: 0.9391	Reactive groups: 0

Topological Properties
Globularity: 0.207472	Sterimol/B1: 2.69583	Sterimol/B2: 3.04139	Sterimol/B3: 3.28701
Sterimol/B4: 4.55838	Sterimol/L: 10.1821

Surface and Volume Properties
Accessible surface: 333.455	Positive charged surface: 147.06	Negative charged surface: 186.394	Volume: 145.75
Hydrophobic surface: 201.667	Hydrophilic surface: 131.788

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03373494
PUBCHEM-ZINC05759855