MMsINC Database Search


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MMsINC code: MMs02281448

Type: Neutral
Formula: C₁₃H₁₂F₆O₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)C1CCc2c(cccc2)C1O

InChI:

InChI=1/C13H12F6O2/c14-12(15,16)11(21,13(17,18)19)9-6-5-7-3-1-2-4-8(7)10(9)20/h1-4,9-10,20-21H,5-6H2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7454 kcal/mol

Physical Properties
Molecular Weight: 314.225 g/mol	logS: -3.89476	SlogP: 4.07337	Reactive groups: 0

Topological Properties
Globularity: 0.116221	Sterimol/B1: 3.4273	Sterimol/B2: 3.60614	Sterimol/B3: 3.87737
Sterimol/B4: 4.50341	Sterimol/L: 12.7573

Surface and Volume Properties
Accessible surface: 424.4	Positive charged surface: 170.02	Negative charged surface: 254.38	Volume: 229
Hydrophobic surface: 216.534	Hydrophilic surface: 207.866

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.