MMsINC Database Search


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MMsINC code: MMs00009916

Type: Ionized
Formula: C₇H₈F₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C7H9F3N2O4/c8-7(9,10)6(16)12-3(5(14)15)1-2-4(11)13/h3H,1-2H2,(H2,11,13)(H,12,16)(H,14,15)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2672 kcal/mol

Physical Properties
Molecular Weight: 241.145 g/mol	logS: -1.46464	SlogP: -1.5312	Reactive groups: 0

Topological Properties
Globularity: 0.113881	Sterimol/B1: 2.68863	Sterimol/B2: 3.39351	Sterimol/B3: 4.32851
Sterimol/B4: 5.52735	Sterimol/L: 11.1596

Surface and Volume Properties
Accessible surface: 399.077	Positive charged surface: 164.338	Negative charged surface: 234.739	Volume: 177.125
Hydrophobic surface: 59.9379	Hydrophilic surface: 339.1391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00009915
ACROSORGANICS-ZINC01618887