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MMsINC code: MMs03313410

Type: Ionized
Formula: C₁₀H₈F₃N₂O₄-

SMILES:

FC(F)(F)C(=O)NC(Cc1[nH+]cc([O-])cc1)C(=O)[O-]

InChI:

InChI=1/C10H9F3N2O4/c11-10(12,13)9(19)15-7(8(17)18)3-5-1-2-6(16)4-14-5/h1-2,4,7,16H,3H2,(H,15,19)(H,17,18)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8968 kcal/mol

Physical Properties
Molecular Weight: 277.178 g/mol	logS: -1.70065	SlogP: -0.59613	Reactive groups: 0

Topological Properties
Globularity: 0.0614273	Sterimol/B1: 2.9042	Sterimol/B2: 3.04178	Sterimol/B3: 4.34769
Sterimol/B4: 5.22064	Sterimol/L: 12.7354

Surface and Volume Properties
Accessible surface: 433.08	Positive charged surface: 161.324	Negative charged surface: 271.756	Volume: 205.75
Hydrophobic surface: 148.955	Hydrophilic surface: 284.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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:

MMs03313409
PUBCHEM-ZINC05581219