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MMsINC code: MMs03069092

Type: Ionized
Formula: C₁₀H₅F₃NO₂-

SMILES:

FC(F)(F)c1c2[nH]c(cc2ccc1)C(=O)[O-]

InChI:

InChI=1/C10H6F3NO2/c11-10(12,13)6-3-1-2-5-4-7(9(15)16)14-8(5)6/h1-4,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6674 kcal/mol

Physical Properties
Molecular Weight: 228.149 g/mol	logS: -3.1141	SlogP: 1.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0212462	Sterimol/B1: 2.58086	Sterimol/B2: 2.58421	Sterimol/B3: 2.90724
Sterimol/B4: 5.99708	Sterimol/L: 11.2073

Surface and Volume Properties
Accessible surface: 375.72	Positive charged surface: 115.688	Negative charged surface: 253.647	Volume: 170.875
Hydrophobic surface: 167.695	Hydrophilic surface: 208.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03069091
PUBCHEM-ZINC03748649