MMsINC Database Search


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MMsINC code: MMs03732621

Type: Ionized
Formula: C₅H₅F₃NO₃-

SMILES:

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

InChI:

InChI=1/C5H6F3NO3/c1-2(3(10)11)9-4(12)5(6,7)8/h2H,1H3,(H,9,12)(H,10,11)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9164 kcal/mol

Physical Properties
Molecular Weight: 184.093 g/mol	logS: -1.4296	SlogP: -0.7768	Reactive groups: 0

Topological Properties
Globularity: 0.123982	Sterimol/B1: 2.39455	Sterimol/B2: 2.55154	Sterimol/B3: 3.39394
Sterimol/B4: 5.14469	Sterimol/L: 10.0876

Surface and Volume Properties
Accessible surface: 320.004	Positive charged surface: 106.054	Negative charged surface: 213.95	Volume: 127.875
Hydrophobic surface: 67.2151	Hydrophilic surface: 252.7889

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:

MMs03732620
PUBCHEM-ZINC06442633