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MMsINC code: MMs02548969

Type: Tautomer
Formula: C₁₂H₁₂F₂O₄

SMILES:

FC(F)C(=O)\C=C(\O)/c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H12F2O4/c1-17-10-4-3-7(5-11(10)18-2)8(15)6-9(16)12(13)14/h3-6,12,15H,1-2H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8777 kcal/mol

Physical Properties
Molecular Weight: 258.22 g/mol	logS: -2.49856	SlogP: 2.8568	Reactive groups: 1

Topological Properties
Globularity: 0.140986	Sterimol/B1: 2.09548	Sterimol/B2: 3.71725	Sterimol/B3: 4.00777
Sterimol/B4: 7.43496	Sterimol/L: 12.6289

Surface and Volume Properties
Accessible surface: 457.778	Positive charged surface: 301.46	Negative charged surface: 156.318	Volume: 220.25
Hydrophobic surface: 296.276	Hydrophilic surface: 161.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02548965
OAKWOOD-ZINC04243704