MMsINC Database Search


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MMsINC code: MMs03367811

Type: Neutral
Formula: C₁₆H₁₁F₃O

SMILES:

FC(F)(F)C(O)c1c2c(c3c(cc2)cccc3)ccc1

InChI:

InChI=1/C16H11F3O/c17-16(18,19)15(20)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(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)=105.224 kcal/mol

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

Topological Properties
Globularity: 0.0383542	Sterimol/B1: 2.93277	Sterimol/B2: 3.13118	Sterimol/B3: 3.86641
Sterimol/B4: 5.73046	Sterimol/L: 12.9059

Surface and Volume Properties
Accessible surface: 445.229	Positive charged surface: 173.26	Negative charged surface: 251.499	Volume: 237
Hydrophobic surface: 317.137	Hydrophilic surface: 128.092

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.