MMsINC Database Search


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MMsINC code: MMs02319011

Type: Neutral
Formula: C₉H₆F₆O

SMILES:

FC(F)(F)c1cc(ccc1)C(O)C(F)(F)F

InChI:

InChI=1/C9H6F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4,7,16H/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8488 kcal/mol

Physical Properties
Molecular Weight: 244.134 g/mol	logS: -3.29544	SlogP: 4.128	Reactive groups: 0

Topological Properties
Globularity: 0.106459	Sterimol/B1: 2.54572	Sterimol/B2: 2.81666	Sterimol/B3: 3.26669
Sterimol/B4: 5.60794	Sterimol/L: 10.9934

Surface and Volume Properties
Accessible surface: 370.288	Positive charged surface: 99.4352	Negative charged surface: 270.853	Volume: 169.25
Hydrophobic surface: 132.417	Hydrophilic surface: 237.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.