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MMsINC code: MMs02352003

Type: Ionized
Formula: C₁₃H₁₀F₇N₂O₄-

SMILES:

FC(F)(C(Nc1ccc(cc1)C(=O)[O-])C([N+](=O)[O-])C)C(F)(F)C(F)(F)
F

InChI:

InChI=1/C13H11F7N2O4/c1-6(22(25)26)9(11(14,15)12(16,17)13(18,19)20)21-8-4-2-7(3-5-8)10(23)24/h2-6,9,21H,1H3,(H,23,24)/p-1/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3888 kcal/mol

Physical Properties
Molecular Weight: 391.219 g/mol	logS: -4.98878	SlogP: 3.5884	Reactive groups: 1

Topological Properties
Globularity: 0.16445	Sterimol/B1: 2.25051	Sterimol/B2: 3.83299	Sterimol/B3: 3.8897
Sterimol/B4: 8.97035	Sterimol/L: 14.449

Surface and Volume Properties
Accessible surface: 515.787	Positive charged surface: 153.869	Negative charged surface: 361.918	Volume: 272.375
Hydrophobic surface: 173.825	Hydrophilic surface: 341.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02352002
NCID-ZINC01728728