MMsINC Database Search


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MMsINC code: MMs01643605

Type: Neutral
Formula: C₁₆H₁₂F₂O₅

SMILES:

FC(F)Oc1ccccc1\C=C\C(=O)C=1C(OC(=CC=1O)C)=O

InChI:

InChI=1/C16H12F2O5/c1-9-8-12(20)14(15(21)22-9)11(19)7-6-10-4-2-3-5-13(10)23-16(17)18/h2-8,16,20H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5876 kcal/mol

Physical Properties
Molecular Weight: 322.263 g/mol	logS: -3.9753	SlogP: 3.5629	Reactive groups: 1

Topological Properties
Globularity: 0.00701137	Sterimol/B1: 2.6246	Sterimol/B2: 2.65051	Sterimol/B3: 3.9848
Sterimol/B4: 5.6686	Sterimol/L: 16.042

Surface and Volume Properties
Accessible surface: 526.925	Positive charged surface: 269.055	Negative charged surface: 257.87	Volume: 270.875
Hydrophobic surface: 326.691	Hydrophilic surface: 200.234

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

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Ions/Tautomers related molecules: no related molecules available.