MMsINC Database Search


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MMsINC code: MMs02105252

Type: Neutral
Formula: C₁₁H₁₀F₃NO

SMILES:

FC(F)(F)C(O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H10F3NO/c1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15/h2-6,10,16H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.772 kcal/mol

Physical Properties
Molecular Weight: 229.201 g/mol	logS: -2.4228	SlogP: 3.6486	Reactive groups: 0

Topological Properties
Globularity: 0.0825459	Sterimol/B1: 2.29522	Sterimol/B2: 2.97969	Sterimol/B3: 3.09038
Sterimol/B4: 7.79114	Sterimol/L: 11.1051

Surface and Volume Properties
Accessible surface: 396.613	Positive charged surface: 197.858	Negative charged surface: 194.863	Volume: 195
Hydrophobic surface: 252.868	Hydrophilic surface: 143.745

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.