MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03883024

Type: Neutral
Formula: C₁₆H₁₁F₃O

SMILES:

FC(F)(F)C(O)c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C16H11F3O/c17-16(18,19)15(20)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15,20H/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.693 kcal/mol

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

Topological Properties
Globularity: 0.0518385	Sterimol/B1: 2.96757	Sterimol/B2: 3.05926	Sterimol/B3: 3.1047
Sterimol/B4: 7.44251	Sterimol/L: 12.2651

Surface and Volume Properties
Accessible surface: 445.104	Positive charged surface: 173.319	Negative charged surface: 251.314	Volume: 237.375
Hydrophobic surface: 317.093	Hydrophilic surface: 128.011

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.