MMsINC Database Search


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MMsINC code: MMs02281453

Type: Neutral
Formula: C₁₂H₁₂F₆O₂

SMILES:

FC(F)(F)C(O)(C(C(O)c1ccccc1)C)C(F)(F)F

InChI:

InChI=1/C12H12F6O2/c1-7(9(19)8-5-3-2-4-6-8)10(20,11(13,14)15)12(16,17)18/h2-7,9,19-20H,1H3/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1864 kcal/mol

Physical Properties
Molecular Weight: 302.214 g/mol	logS: -3.52288	SlogP: 4.1471	Reactive groups: 0

Topological Properties
Globularity: 0.169331	Sterimol/B1: 2.33721	Sterimol/B2: 3.04246	Sterimol/B3: 4.63606
Sterimol/B4: 5.08327	Sterimol/L: 12.6828

Surface and Volume Properties
Accessible surface: 419.2	Positive charged surface: 154.171	Negative charged surface: 265.03	Volume: 223.5
Hydrophobic surface: 198.918	Hydrophilic surface: 220.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.