MMsINC Database Search


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MMsINC code: MMs02236586

Type: Ionized
Formula: C₆H₉F₃NO₂-

SMILES:

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

InChI:

InChI=1/C6H10F3NO2/c1-2-3(6(7,8)9)4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/p-1/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.603 kcal/mol

Physical Properties
Molecular Weight: 184.137 g/mol	logS: -1.53994	SlogP: 0.072	Reactive groups: 0

Topological Properties
Globularity: 0.250144	Sterimol/B1: 2.987	Sterimol/B2: 3.4948	Sterimol/B3: 3.59641
Sterimol/B4: 3.9768	Sterimol/L: 10.2358

Surface and Volume Properties
Accessible surface: 321.869	Positive charged surface: 153.245	Negative charged surface: 168.623	Volume: 143.125
Hydrophobic surface: 110.573	Hydrophilic surface: 211.296

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:

MMs02236585
NCID-ZINC01578608