MMsINC Database Search


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MMsINC code: MMs02264768

Type: Neutral
Formula: C₁₂H₈F₆O

SMILES:

FC(F)(F)C(=CC(=O)c1ccc(cc1)C)C(F)(F)F

InChI:

InChI=1/C12H8F6O/c1-7-2-4-8(5-3-7)9(19)6-10(11(13,14)15)12(16,17)18/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.495 kcal/mol

Physical Properties
Molecular Weight: 282.183 g/mol	logS: -4.8451	SlogP: 5.06852	Reactive groups: 1

Topological Properties
Globularity: 0.0233852	Sterimol/B1: 2.6553	Sterimol/B2: 2.75685	Sterimol/B3: 3.604
Sterimol/B4: 4.36349	Sterimol/L: 13.2668

Surface and Volume Properties
Accessible surface: 431.543	Positive charged surface: 143.117	Negative charged surface: 288.427	Volume: 211.5
Hydrophobic surface: 225.479	Hydrophilic surface: 206.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.