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MMsINC code: MMs00001136

Type: Ionized
Formula: C₁₀H₅F₃NO₂-

SMILES:

FC(F)(F)c1cc2[nH]c(cc2cc1)C(=O)[O-]

InChI:

InChI=1/C10H6F3NO2/c11-10(12,13)6-2-1-5-3-8(9(15)16)14-7(5)4-6/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)=23.1297 kcal/mol

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

Topological Properties
Globularity: 0.0151754	Sterimol/B1: 2.55844	Sterimol/B2: 2.58072	Sterimol/B3: 2.58537
Sterimol/B4: 5.36333	Sterimol/L: 12.536

Surface and Volume Properties
Accessible surface: 377.306	Positive charged surface: 117.771	Negative charged surface: 253.424	Volume: 173.5
Hydrophobic surface: 156.871	Hydrophilic surface: 220.435

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:

MMs00001135
ACDBLOCKS-ZINC02582707