MMsINC Database Search


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MMsINC code: MMs00055623

Type: Ionized
Formula: C₁₀H₅F₆O₂-

SMILES:

FC(F)(F)c1cc(ccc1CC(=O)[O-])C(F)(F)F

InChI:

InChI=1/C10H6F6O2/c11-9(12,13)6-2-1-5(3-8(17)18)7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2515 kcal/mol

Physical Properties
Molecular Weight: 271.136 g/mol	logS: -3.7893	SlogP: 2.63957	Reactive groups: 0

Topological Properties
Globularity: 0.0905937	Sterimol/B1: 2.55686	Sterimol/B2: 2.6359	Sterimol/B3: 3.87616
Sterimol/B4: 6.18362	Sterimol/L: 11.8059

Surface and Volume Properties
Accessible surface: 392.362	Positive charged surface: 90.2365	Negative charged surface: 302.125	Volume: 182.75
Hydrophobic surface: 120.06	Hydrophilic surface: 272.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00055622
APOLLO-ZINC02584341