MMsINC Database Search


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MMsINC code: MMs00013222

Type: Neutral
Formula: C₁₆H₁₁F₃O

SMILES:

FC(F)(F)C(O)c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.857 kcal/mol

Physical Properties
Molecular Weight: 276.257 g/mol	logS: -5.99465	SlogP: 5.1041	Reactive groups: 0

Topological Properties
Globularity: 0.0784118	Sterimol/B1: 3.46872	Sterimol/B2: 3.51081	Sterimol/B3: 3.87996
Sterimol/B4: 6.71779	Sterimol/L: 12.2526

Surface and Volume Properties
Accessible surface: 443.17	Positive charged surface: 188.798	Negative charged surface: 235.91	Volume: 236.875
Hydrophobic surface: 320.241	Hydrophilic surface: 122.929

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.