MMsINC Database Search


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MMsINC code: MMs01298577

Type: Neutral
Formula: C₁₀H₉F₄NO

SMILES:

FC(C(=O)Nc1cc(ccc1)C)C(F)(F)F

InChI:

InChI=1/C10H9F4NO/c1-6-3-2-4-7(5-6)15-9(16)8(11)10(12,13)14/h2-5,8H,1H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5683 kcal/mol

Physical Properties
Molecular Weight: 235.18 g/mol	logS: -3.46757	SlogP: 3.67372	Reactive groups: 1

Topological Properties
Globularity: 0.0541468	Sterimol/B1: 2.42265	Sterimol/B2: 2.93204	Sterimol/B3: 3.21236
Sterimol/B4: 5.7176	Sterimol/L: 13.1177

Surface and Volume Properties
Accessible surface: 407.994	Positive charged surface: 169.791	Negative charged surface: 238.204	Volume: 186.375
Hydrophobic surface: 231.282	Hydrophilic surface: 176.712

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.