MMsINC Database Search


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MMsINC code: MMs03346193

Type: Neutral
Formula: C₁₃H₁₁F₃O

SMILES:

FC(F)(F)C(O)c1c2c(cccc2)c(cc1)C

InChI:

InChI=1/C13H11F3O/c1-8-6-7-11(12(17)13(14,15)16)10-5-3-2-4-9(8)10/h2-7,12,17H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.091 kcal/mol

Physical Properties
Molecular Weight: 240.224 g/mol	logS: -4.59069	SlogP: 4.25932	Reactive groups: 0

Topological Properties
Globularity: 0.073985	Sterimol/B1: 2.96884	Sterimol/B2: 3.04824	Sterimol/B3: 3.10441
Sterimol/B4: 6.99779	Sterimol/L: 11.1648

Surface and Volume Properties
Accessible surface: 404.482	Positive charged surface: 173.293	Negative charged surface: 221.825	Volume: 207.5
Hydrophobic surface: 276.553	Hydrophilic surface: 127.929

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.