MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00057025

Type: Tautomer
Formula: C₁₀H₈F₂O₂

SMILES:

FC(F)C(=O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-6,10,13H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3959 kcal/mol

Physical Properties
Molecular Weight: 198.168 g/mol	logS: -2.3978	SlogP: 2.8396	Reactive groups: 1

Topological Properties
Globularity: 0.139139	Sterimol/B1: 2.97749	Sterimol/B2: 3.22002	Sterimol/B3: 3.2451
Sterimol/B4: 5.29625	Sterimol/L: 10.9279

Surface and Volume Properties
Accessible surface: 369.414	Positive charged surface: 183.834	Negative charged surface: 185.58	Volume: 170.125
Hydrophobic surface: 230.351	Hydrophilic surface: 139.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs00057021
APOLLO-ZINC04243029